2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide

C30H39N5O3 — CID 1056546

IUPAC2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
SMILESCOc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(CC(C)C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C30H39N5O3/c1-21(2)19-34(30(37)31-24-13-9-6-10-14-24)20-27(36)32-29-28(23-11-7-5-8-12-23)22(3)33-35(29)25-15-17-26(38-4)18-16-25/h5,7-8,11-12,15-18,21,24H,6,9-10,13-14,19-20H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyROQOQYZVRVBNQU-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.80
Rot. Bonds9

About 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide

2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide (PubChem CID 1056546) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
PubChem CID1056546
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
SMILESCOc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(CC(C)C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C30H39N5O3/c1-21(2)19-34(30(37)31-24-13-9-6-10-14-24)20-27(36)32-29-28(23-11-7-5-8-12-23)22(3)33-35(29)25-15-17-26(38-4)18-16-25/h5,7-8,11-12,15-18,21,24H,6,9-10,13-14,19-20H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyROQOQYZVRVBNQU-UHFFFAOYSA-N
XLogP5.80
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 42734974
N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]-2-[(4-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1056550
ethyl 2-[[[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate
CID 4253936
N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylcyclopentanecarboxamide
CID 1056480
N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide
CID 1056436
N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 1056457
2-[(4-methoxyphenyl)carbamoyl-propylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
CID 3898476
N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide
CID 5186742
N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylacetamide
CID 1056466
2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4648243
N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 1056433
4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3925295

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide (CID 1056546) is 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide is COc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(CC(C)C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
The InChIKey is ROQOQYZVRVBNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-21(2)19-34(30(37)31-24-13-9-6-10-14-24)20-27(36)32-29-28(23-11-7-5-8-12-23)22(3)33-35(29)25-15-17-26(38-4)18-16-25/h5,7-8,11-12,15-18,21,24H,6,9-10,13-14,19-20H2,1-4H3,(H,31,37)(H,32,36).
What are the key properties of 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide has a molecular weight of 517.67 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 1056546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).