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

C22H33N3O2 — CID 44589859

IUPAC[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)O[C@@H](Cn2nc(C(C)C)cc2C(C)C)C(C)C)cc1
InChIInChI=1S/C22H33N3O2/c1-14(2)19-12-20(15(3)4)25(24-19)13-21(16(5)6)27-22(26)23-18-10-8-17(7)9-11-18/h8-12,14-16,21H,13H2,1-7H3,(H,23,26)/t21-/m0/s1
InChIKeySPYCKQAFZPVWFL-NRFANRHFSA-N
MW371.53 g/mol
LogP5.71
Rot. Bonds7

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

[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methylphenyl)carbamate (PubChem CID 44589859) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methylphenyl)carbamate
PubChem CID44589859
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)O[C@@H](Cn2nc(C(C)C)cc2C(C)C)C(C)C)cc1
InChIInChI=1S/C22H33N3O2/c1-14(2)19-12-20(15(3)4)25(24-19)13-21(16(5)6)27-22(26)23-18-10-8-17(7)9-11-18/h8-12,14-16,21H,13H2,1-7H3,(H,23,26)/t21-/m0/s1
InChIKeySPYCKQAFZPVWFL-NRFANRHFSA-N
XLogP5.71
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-methylphenyl)carbamate?
The IUPAC name of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methylphenyl)carbamate (CID 44589859) is [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methylphenyl)carbamate.
What is the SMILES notation for [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methylphenyl)carbamate?
The canonical SMILES for [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methylphenyl)carbamate is Cc1ccc(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-methylphenyl)carbamate?
The InChIKey is SPYCKQAFZPVWFL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-14(2)19-12-20(15(3)4)25(24-19)13-21(16(5)6)27-22(26)23-18-10-8-17(7)9-11-18/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-methylphenyl)carbamate?
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methylphenyl)carbamate has a molecular weight of 371.53 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylphenyl)carbamate is sourced from PubChem (CID 44589859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).