[1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate

C21H31N3O2 — CID 44589816

IUPAC[1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate
SMILESCC(C)c1cc(C(C)C)n(CC(OC(=O)Nc2ccccc2)C(C)C)n1
InChIInChI=1S/C21H31N3O2/c1-14(2)18-12-19(15(3)4)24(23-18)13-20(16(5)6)26-21(25)22-17-10-8-7-9-11-17/h7-12,14-16,20H,13H2,1-6H3,(H,22,25)
InChIKeyHUNIRXLMLOJUDC-UHFFFAOYSA-N
MW357.50 g/mol
LogP5.40
Rot. Bonds7

About [1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate

[1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate (PubChem CID 44589816) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is [1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate
PubChem CID44589816
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name[1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate
SMILESCC(C)c1cc(C(C)C)n(CC(OC(=O)Nc2ccccc2)C(C)C)n1
InChIInChI=1S/C21H31N3O2/c1-14(2)18-12-19(15(3)4)24(23-18)13-20(16(5)6)26-21(25)22-17-10-8-7-9-11-17/h7-12,14-16,20H,13H2,1-6H3,(H,22,25)
InChIKeyHUNIRXLMLOJUDC-UHFFFAOYSA-N
XLogP5.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Carbamic acid, N-(2,4-difluorophenyl)-, (1R)-2-[3,5-bis(1-methylethyl)-1H-pyrazol-1-yl]-1-methylethyl ester
CID 44589661
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589662
[(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate
CID 44589664
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589700
[(2R)-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589741
[(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589776
[(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589778
[(2R)-1-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589779
[(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589780
[(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589812
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methylphenyl)carbamate
CID 44589859
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(3-methylphenyl)carbamate
CID 44589860

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate?
The IUPAC name of [1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate (CID 44589816) is [1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate.
What is the SMILES notation for [1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate?
The canonical SMILES for [1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate is CC(C)c1cc(C(C)C)n(CC(OC(=O)Nc2ccccc2)C(C)C)n1.
What is the InChIKey of [1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate?
The InChIKey is HUNIRXLMLOJUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-14(2)18-12-19(15(3)4)24(23-18)13-20(16(5)6)26-21(25)22-17-10-8-7-9-11-17/h7-12,14-16,20H,13H2,1-6H3,(H,22,25).
What are the key properties of [1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate?
[1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate has a molecular weight of 357.50 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate is sourced from PubChem (CID 44589816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).