N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide

C31H42N4O3 — CID 3579116

IUPACN-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide
SMILESCCCCCCCCC(=O)N(CCCC)CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(OC)cc1
InChIInChI=1S/C31H42N4O3/c1-4-6-8-9-10-14-17-31(37)34(22-7-5-2)24-30(36)32-29-23-28(25-15-12-11-13-16-25)33-35(29)26-18-20-27(38-3)21-19-26/h11-13,15-16,18-21,23H,4-10,14,17,22,24H2,1-3H3,(H,32,36)
InChIKeyRSFVVKHDMCBCSB-UHFFFAOYSA-N
MW518.70 g/mol
LogP6.87
Rot. Bonds16

About N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide

N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide (PubChem CID 3579116) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide.

Molecular Properties

Compound NameN-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide
PubChem CID3579116
Molecular FormulaC31H42N4O3
Molecular Weight518.70 g/mol
Exact Mass518.33
IUPAC NameN-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide
SMILESCCCCCCCCC(=O)N(CCCC)CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(OC)cc1
InChIInChI=1S/C31H42N4O3/c1-4-6-8-9-10-14-17-31(37)34(22-7-5-2)24-30(36)32-29-23-28(25-15-12-11-13-16-25)33-35(29)26-18-20-27(38-3)21-19-26/h11-13,15-16,18-21,23H,4-10,14,17,22,24H2,1-3H3,(H,32,36)
InChIKeyRSFVVKHDMCBCSB-UHFFFAOYSA-N
XLogP6.87
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide
CID 3524886
2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 42658179
ethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 42732109
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-methoxy-N-pentylbenzamide
CID 3643539
N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide
CID 42731978
2-[butyl-(2-phenylmethoxyacetyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 42732225
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide
CID 5136422
N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 1062173
N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide
CID 42732023
2-[benzylcarbamoyl(ethyl)amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 42658160
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide
CID 3993439
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide
CID 3380613

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide?
The IUPAC name of N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide (CID 3579116) is N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide.
What is the SMILES notation for N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide?
The canonical SMILES for N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide is CCCCCCCCC(=O)N(CCCC)CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(OC)cc1.
What is the InChIKey of N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide?
The InChIKey is RSFVVKHDMCBCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3/c1-4-6-8-9-10-14-17-31(37)34(22-7-5-2)24-30(36)32-29-23-28(25-15-12-11-13-16-25)33-35(29)26-18-20-27(38-3)21-19-26/h11-13,15-16,18-21,23H,4-10,14,17,22,24H2,1-3H3,(H,32,36).
What are the key properties of N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide?
N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide has a molecular weight of 518.70 g/mol, XLogP of 6.87, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide is sourced from PubChem (CID 3579116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).