[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate

C22H33N3O3 — CID 44589917

IUPAC[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H](Cn2nc(C(C)C)cc2C(C)C)C(C)C)cc1
InChIInChI=1S/C22H33N3O3/c1-14(2)19-12-20(15(3)4)25(24-19)13-21(16(5)6)28-22(26)23-17-8-10-18(27-7)11-9-17/h8-12,14-16,21H,13H2,1-7H3,(H,23,26)/t21-/m0/s1
InChIKeyJCOCLTPNEMOIOC-NRFANRHFSA-N
MW387.52 g/mol
LogP5.41
Rot. Bonds8

About [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate

[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate (PubChem CID 44589917) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate
PubChem CID44589917
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H](Cn2nc(C(C)C)cc2C(C)C)C(C)C)cc1
InChIInChI=1S/C22H33N3O3/c1-14(2)19-12-20(15(3)4)25(24-19)13-21(16(5)6)28-22(26)23-17-8-10-18(27-7)11-9-17/h8-12,14-16,21H,13H2,1-7H3,(H,23,26)/t21-/m0/s1
InChIKeyJCOCLTPNEMOIOC-NRFANRHFSA-N
XLogP5.41
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate?
The IUPAC name of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate (CID 44589917) is [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)O[C@@H](Cn2nc(C(C)C)cc2C(C)C)C(C)C)cc1.
What is the InChIKey of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate?
The InChIKey is JCOCLTPNEMOIOC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-14(2)19-12-20(15(3)4)25(24-19)13-21(16(5)6)28-22(26)23-17-8-10-18(27-7)11-9-17/h8-12,14-16,21H,13H2,1-7H3,(H,23,26)/t21-/m0/s1.
What are the key properties of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate?
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate has a molecular weight of 387.52 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 44589917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).