CAS 884340-13-0 phenyl 3-tert-butyl-1-phenyl-1H-pyrazol-5-ylcarbamate (HCID 46196894)

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Basic information

CAS: 884340-13-0
Standard SMILES: CC(C)(C)c1cc(NC(=O)Oc2ccccc2)n(-c2ccccc2)n1
InChIKey: DKBJNZKQNVGAOJ-UHFFFAOYSA-N
Molecular formula: C20H21N3O2
Average molar mass: 335.4 g/mol
Monoisotopic mass: 335.16337691

Names & identifiers

Preferred name: phenyl 3-tert-butyl-1-phenyl-1H-pyrazol-5-ylcarbamate
IUPAC: phenyl N-(3-tert-butyl-1-phenylpyrazol-5-yl)carbamate
English name: phenyl 3-tert-butyl-1-phenyl-1H-pyrazol-5-ylcarbamate
Molecular formula: C20H21N3O2
Molecular weight: 335.4

Names & synonyms

884340-13-0phenyl 3-tert-butyl-1-phenyl-1H-pyrazol-5-ylcarbamateSCHEMBL1012616DKBJNZKQNVGAOJ-UHFFFAOYSA-NDTXSID501166698DA-40876Phenyl (3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)carbamatePhenyl N-[3-(1,1-dimethylethyl)-1-phenyl-1H-pyrazol-5-yl]carbamateCarbamic acid, N-[3-(1,1-dimethylethyl)-1-phenyl-1H-pyrazol-5-yl]-, phenyl ester

Database identifiers

CAS: 884340-13-0
PubChem CID: 46196894
DTXSID: DTXSID501166698

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 56.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 25
Formal charge: 0
Complexity: 437

Physicochemical properties

Boiling point: 452.2 · 452.2±37.0 °C(Predicted)
Density: 1.13 · 1.13±0.1 g/cm3(Predicted)
pka: 12.22 · 12.22±0.70(Predicted)
form: powder
InChI: 1S/C20H21N3O2/c1-20(2,3)17-14-18(23(22-17)15-10-6-4-7-11-15)21-19(24)25-16-12-8-5-9-13-16/h4-14H,1-3H3,(H,21,24)
InChIKey: DKBJNZKQNVGAOJ-UHFFFAOYSA-N
SMILES: O=C(OC1=CC=CC=C1)NC2=CC(C(C)(C)C)=NN2C3=CC=CC=C3
UNSPSC Code: 12352005 · 12352005
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids