1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide

C29H36ClN5O3 — CID 91498963

IUPAC1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C29H36ClN5O3/c1-20-26(19-33-35(20)24-12-8-22(30)9-13-24)28(36)34-27(18-21-6-4-3-5-7-21)29(37)32-17-16-31-23-10-14-25(38-2)15-11-23/h8-15,19,21,27,31H,3-7,16-18H2,1-2H3,(H,32,37)(H,34,36)/t27-/m0/s1
InChIKeyOIIAPQVZRYLBRD-MHZLTWQESA-N
MW538.09 g/mol
LogP5.14
Rot. Bonds11

About 1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide (PubChem CID 91498963) has the molecular formula C29H36ClN5O3 and a molecular weight of 538.09 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide
PubChem CID91498963
Molecular FormulaC29H36ClN5O3
Molecular Weight538.09 g/mol
Exact Mass537.25
IUPAC Name1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C29H36ClN5O3/c1-20-26(19-33-35(20)24-12-8-22(30)9-13-24)28(36)34-27(18-21-6-4-3-5-7-21)29(37)32-17-16-31-23-10-14-25(38-2)15-11-23/h8-15,19,21,27,31H,3-7,16-18H2,1-2H3,(H,32,37)(H,34,36)/t27-/m0/s1
InChIKeyOIIAPQVZRYLBRD-MHZLTWQESA-N
XLogP5.14
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.09
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide (CID 91498963) is 1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide?
The InChIKey is OIIAPQVZRYLBRD-MHZLTWQESA-N. The full InChI is InChI=1S/C29H36ClN5O3/c1-20-26(19-33-35(20)24-12-8-22(30)9-13-24)28(36)34-27(18-21-6-4-3-5-7-21)29(37)32-17-16-31-23-10-14-25(38-2)15-11-23/h8-15,19,21,27,31H,3-7,16-18H2,1-2H3,(H,32,37)(H,34,36)/t27-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide has a molecular weight of 538.09 g/mol, XLogP of 5.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 91498963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).