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

C23H35N3O3 — CID 44589975

IUPAC[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-ethoxyphenyl)carbamate
SMILESCCOc1ccc(NC(=O)O[C@@H](Cn2nc(C(C)C)cc2C(C)C)C(C)C)cc1
InChIInChI=1S/C23H35N3O3/c1-8-28-19-11-9-18(10-12-19)24-23(27)29-22(17(6)7)14-26-21(16(4)5)13-20(25-26)15(2)3/h9-13,15-17,22H,8,14H2,1-7H3,(H,24,27)/t22-/m0/s1
InChIKeyVOSRPUMHCHFZLS-QFIPXVFZSA-N
MW401.55 g/mol
LogP5.80
Rot. Bonds9

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

[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-ethoxyphenyl)carbamate (PubChem CID 44589975) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-ethoxyphenyl)carbamate.

Molecular Properties

Compound Name[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-ethoxyphenyl)carbamate
PubChem CID44589975
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-ethoxyphenyl)carbamate
SMILESCCOc1ccc(NC(=O)O[C@@H](Cn2nc(C(C)C)cc2C(C)C)C(C)C)cc1
InChIInChI=1S/C23H35N3O3/c1-8-28-19-11-9-18(10-12-19)24-23(27)29-22(17(6)7)14-26-21(16(4)5)13-20(25-26)15(2)3/h9-13,15-17,22H,8,14H2,1-7H3,(H,24,27)/t22-/m0/s1
InChIKeyVOSRPUMHCHFZLS-QFIPXVFZSA-N
XLogP5.80
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.80
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-ethoxyphenyl)carbamate?
The IUPAC name of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-ethoxyphenyl)carbamate (CID 44589975) is [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-ethoxyphenyl)carbamate.
What is the SMILES notation for [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-ethoxyphenyl)carbamate?
The canonical SMILES for [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-ethoxyphenyl)carbamate is CCOc1ccc(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-ethoxyphenyl)carbamate?
The InChIKey is VOSRPUMHCHFZLS-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-8-28-19-11-9-18(10-12-19)24-23(27)29-22(17(6)7)14-26-21(16(4)5)13-20(25-26)15(2)3/h9-13,15-17,22H,8,14H2,1-7H3,(H,24,27)/t22-/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-ethoxyphenyl)carbamate?
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-ethoxyphenyl)carbamate has a molecular weight of 401.55 g/mol, XLogP of 5.80, 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-ethoxyphenyl)carbamate is sourced from PubChem (CID 44589975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).