N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide

C27H32N4O2 — CID 5186742

IUPACN-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide
SMILESCc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H32N4O2/c1-19-13-15-23(16-14-19)31-27(26(20(2)30-31)21-9-5-3-6-10-21)29-25(33)18-17-24(32)28-22-11-7-4-8-12-22/h3,5-6,9-10,13-16,22H,4,7-8,11-12,17-18H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyOVRFJLJONZJFHH-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.32
Rot. Bonds7

About N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide

N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide (PubChem CID 5186742) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide.

Molecular Properties

Compound NameN-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide
PubChem CID5186742
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide
SMILESCc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H32N4O2/c1-19-13-15-23(16-14-19)31-27(26(20(2)30-31)21-9-5-3-6-10-21)29-25(33)18-17-24(32)28-22-11-7-4-8-12-22/h3,5-6,9-10,13-16,22H,4,7-8,11-12,17-18H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyOVRFJLJONZJFHH-UHFFFAOYSA-N
XLogP5.32
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide
CID 1056436
2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
CID 1056546
N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]-N-(4-methylphenyl)pentanediamide
CID 4311371
N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide
CID 1056445
5-[[1-(4-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-oxopentanoate
CID 7207474
4-methyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4656985
N-[1-(3-fluorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-oxo-4-piperidin-1-ylbutanamide
CID 3538346
N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-phenyl-N-propylpropanamide
CID 4001661
5-(2,6-dimethylmorpholin-4-yl)-N-(3-methyl-1,4-diphenylpyrazol-5-yl)-5-oxopentanamide
CID 5002174
N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylcyclopentanecarboxamide
CID 1056480
2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 1056538
4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid
CID 134712423

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide?
The IUPAC name of N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide (CID 5186742) is N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide.
What is the SMILES notation for N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide?
The canonical SMILES for N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide is Cc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CCC(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide?
The InChIKey is OVRFJLJONZJFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19-13-15-23(16-14-19)31-27(26(20(2)30-31)21-9-5-3-6-10-21)29-25(33)18-17-24(32)28-22-11-7-4-8-12-22/h3,5-6,9-10,13-16,22H,4,7-8,11-12,17-18H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide?
N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide has a molecular weight of 444.58 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide is sourced from PubChem (CID 5186742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).