[(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

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Related Compounds

N-{4-[2-hydroxy-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propoxy]phenyl}acetamide
CID 5298752
(4-{4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-phenoxy}-phenyl)-carbamic acid isopropyl ester
CID 44286195
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate
CID 44589917
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-propoxyphenyl)carbamate
CID 44589918
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-ethoxyphenyl)carbamate
CID 44589975
[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate
CID 40777690
[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate
CID 26743384
[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
CID 26743429
N-(4-ethoxyphenyl)-2-methyl-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanamide
CID 15943490
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-ethoxyphenyl)-2-methylpropanamide
CID 15943503
N-(4-ethoxyphenyl)-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)butanamide
CID 15943651
[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate
CID 40777743

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).