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

C27H35N3O3 — CID 44589916

IUPAC[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-phenoxyphenyl)carbamate
SMILESCC(C)c1cc(C(C)C)n(C[C@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(C)C)n1
InChIInChI=1S/C27H35N3O3/c1-18(2)24-16-25(19(3)4)30(29-24)17-26(20(5)6)33-27(31)28-21-12-14-23(15-13-21)32-22-10-8-7-9-11-22/h7-16,18-20,26H,17H2,1-6H3,(H,28,31)/t26-/m0/s1
InChIKeyHSLICMIQKJSPPK-SANMLTNESA-N
MW449.60 g/mol
LogP7.20
Rot. Bonds9

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

[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-phenoxyphenyl)carbamate (PubChem CID 44589916) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-phenoxyphenyl)carbamate.

Molecular Properties

Compound Name[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-phenoxyphenyl)carbamate
PubChem CID44589916
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-phenoxyphenyl)carbamate
SMILESCC(C)c1cc(C(C)C)n(C[C@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(C)C)n1
InChIInChI=1S/C27H35N3O3/c1-18(2)24-16-25(19(3)4)30(29-24)17-26(20(5)6)33-27(31)28-21-12-14-23(15-13-21)32-22-10-8-7-9-11-22/h7-16,18-20,26H,17H2,1-6H3,(H,28,31)/t26-/m0/s1
InChIKeyHSLICMIQKJSPPK-SANMLTNESA-N
XLogP7.20
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-phenoxyphenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-phenoxyphenyl)carbamate?
The IUPAC name of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-phenoxyphenyl)carbamate (CID 44589916) is [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-phenoxyphenyl)carbamate.
What is the SMILES notation for [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-phenoxyphenyl)carbamate?
The canonical SMILES for [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-phenoxyphenyl)carbamate is CC(C)c1cc(C(C)C)n(C[C@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(C)C)n1.
What is the InChIKey of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-phenoxyphenyl)carbamate?
The InChIKey is HSLICMIQKJSPPK-SANMLTNESA-N. The full InChI is InChI=1S/C27H35N3O3/c1-18(2)24-16-25(19(3)4)30(29-24)17-26(20(5)6)33-27(31)28-21-12-14-23(15-13-21)32-22-10-8-7-9-11-22/h7-16,18-20,26H,17H2,1-6H3,(H,28,31)/t26-/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-phenoxyphenyl)carbamate?
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-phenoxyphenyl)carbamate has a molecular weight of 449.60 g/mol, XLogP of 7.20, 9 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-phenoxyphenyl)carbamate is sourced from PubChem (CID 44589916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).