N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide

C29H30N4O2 — CID 3682138

IUPACN-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide
SMILESCc1cccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CCCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C29H30N4O2/c1-21-11-9-16-25(19-21)33-29(28(22(2)32-33)24-14-7-4-8-15-24)31-27(35)18-10-17-26(34)30-20-23-12-5-3-6-13-23/h3-9,11-16,19H,10,17-18,20H2,1-2H3,(H,30,34)(H,31,35)
InChIKeySZKJSLFXJXBCIO-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.58
Rot. Bonds9

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

N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide (PubChem CID 3682138) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide
PubChem CID3682138
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC NameN-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide
SMILESCc1cccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CCCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C29H30N4O2/c1-21-11-9-16-25(19-21)33-29(28(22(2)32-33)24-14-7-4-8-15-24)31-27(35)18-10-17-26(34)30-20-23-12-5-3-6-13-23/h3-9,11-16,19H,10,17-18,20H2,1-2H3,(H,30,34)(H,31,35)
InChIKeySZKJSLFXJXBCIO-UHFFFAOYSA-N
XLogP5.58
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]-N-(4-methylphenyl)pentanediamide
CID 4311371
5-[[1-(4-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-oxopentanoate
CID 7207474
2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 1056538
5-(2,6-dimethylmorpholin-4-yl)-N-(3-methyl-1,4-diphenylpyrazol-5-yl)-5-oxopentanamide
CID 5002174
4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide
CID 46334888
N-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide
CID 4679445
N-[1-(3-fluorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-oxo-4-piperidin-1-ylbutanamide
CID 3538346
N-benzyl-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20961356
N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide
CID 1056445
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(3-methylphenyl)propanamide
CID 56573627
N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide
CID 142257174
5-amino-N-benzyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 3238804

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide?
The IUPAC name of N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide (CID 3682138) is N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide.
What is the SMILES notation for N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide?
The canonical SMILES for N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide is Cc1cccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CCCC(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide?
The InChIKey is SZKJSLFXJXBCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-21-11-9-16-25(19-21)33-29(28(22(2)32-33)24-14-7-4-8-15-24)31-27(35)18-10-17-26(34)30-20-23-12-5-3-6-13-23/h3-9,11-16,19H,10,17-18,20H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide?
N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide has a molecular weight of 466.59 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide is sourced from PubChem (CID 3682138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).