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

C29H37N5O3 — CID 23648343

IUPACN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C29H37N5O3/c1-21-26(20-32-34(21)24-11-7-4-8-12-24)28(35)33-27(19-22-9-5-3-6-10-22)29(36)31-18-17-30-23-13-15-25(37-2)16-14-23/h4,7-8,11-16,20,22,27,30H,3,5-6,9-10,17-19H2,1-2H3,(H,31,36)(H,33,35)/t27-/m0/s1
InChIKeySOLUSPIOJGWVKG-MHZLTWQESA-N
MW503.65 g/mol
LogP4.49
Rot. Bonds11

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

N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 23648343) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID23648343
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C29H37N5O3/c1-21-26(20-32-34(21)24-11-7-4-8-12-24)28(35)33-27(19-22-9-5-3-6-10-22)29(36)31-18-17-30-23-13-15-25(37-2)16-14-23/h4,7-8,11-16,20,22,27,30H,3,5-6,9-10,17-19H2,1-2H3,(H,31,36)(H,33,35)/t27-/m0/s1
InChIKeySOLUSPIOJGWVKG-MHZLTWQESA-N
XLogP4.49
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.49
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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Related Compounds

N-(1-{2-[(dimethylamino)methyl]phenyl}piperidin-4-yl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23648157
1-(4-methoxyphenyl)-N-{1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23648158
3-(4-methoxyphenyl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 752166
N-(4-methoxyphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850331
N-(3-methoxyphenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 850352
N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529498
[4-(4-fluorophenyl)piperazino][1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanone
CID 2812819
N-(4-methoxybenzyl)-3-methyl-1-phenyl-1H-pyrazole-5-carboxamide
CID 5015296
2,5-Dihydro-2-(4-methoxyphenyl)-7-phenyl-4H-pyrazolo(3,4-d)pyridazin-4-one
CID 6409092
3-(4-chlorophenyl)-N-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1217387
N-(4-methoxyphenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1340223
N-(2-(4-ethoxybenzamido)ethyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11857040

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide (CID 23648343) is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cnn(-c3ccccc3)c2C)cc1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is SOLUSPIOJGWVKG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H37N5O3/c1-21-26(20-32-34(21)24-11-7-4-8-12-24)28(35)33-27(19-22-9-5-3-6-10-22)29(36)31-18-17-30-23-13-15-25(37-2)16-14-23/h4,7-8,11-16,20,22,27,30H,3,5-6,9-10,17-19H2,1-2H3,(H,31,36)(H,33,35)/t27-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide?
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 4.49, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 23648343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).