N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide

C31H36N4O3 — CID 4556893

IUPACN-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C31H36N4O3/c1-6-7-19-34(30(37)26-14-10-12-22-11-8-9-13-25(22)26)21-29(36)32-28-20-27(31(2,3)4)33-35(28)23-15-17-24(38-5)18-16-23/h8-18,20H,6-7,19,21H2,1-5H3,(H,32,36)
InChIKeyYFFSXBSZJKQAHF-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.21
Rot. Bonds9

About N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide

N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide (PubChem CID 4556893) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide
PubChem CID4556893
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC NameN-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C31H36N4O3/c1-6-7-19-34(30(37)26-14-10-12-22-11-8-9-13-25(22)26)21-29(36)32-28-20-27(31(2,3)4)33-35(28)23-15-17-24(38-5)18-16-23/h8-18,20H,6-7,19,21H2,1-5H3,(H,32,36)
InChIKeyYFFSXBSZJKQAHF-UHFFFAOYSA-N
XLogP6.21
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide
CID 3891628
N-butyl-4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 5217763
N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 4022721
N-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 42731776
N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 4317514
2-[butyl-[(2-ethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 3925732
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[ethyl(naphthalen-1-ylcarbamoyl)amino]acetamide
CID 1067207
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide
CID 42733342
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylpentanamide
CID 42733647
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 3660360
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide
CID 4008726
2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 4207257

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide?
The IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide (CID 4556893) is N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide?
The canonical SMILES for N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)c1cccc2ccccc12.
What is the InChIKey of N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide?
The InChIKey is YFFSXBSZJKQAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-6-7-19-34(30(37)26-14-10-12-22-11-8-9-13-25(22)26)21-29(36)32-28-20-27(31(2,3)4)33-35(28)23-15-17-24(38-5)18-16-23/h8-18,20H,6-7,19,21H2,1-5H3,(H,32,36).
What are the key properties of N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide?
N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide has a molecular weight of 512.65 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 4556893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).