4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide

C27H26ClN5O2 — CID 17436180

IUPAC4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide
SMILESCN(CC(=O)Nc1ccc(C(N)=O)cc1)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C27H26ClN5O2/c1-32(18-25(34)30-23-13-11-20(12-14-23)27(29)35)15-22-17-33(16-21-9-5-6-10-24(21)28)31-26(22)19-7-3-2-4-8-19/h2-14,17H,15-16,18H2,1H3,(H2,29,35)(H,30,34)
InChIKeyCPVMXWQEKACGBH-UHFFFAOYSA-N
MW487.99 g/mol
LogP4.42
Rot. Bonds9

About 4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide

4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide (PubChem CID 17436180) has the molecular formula C27H26ClN5O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide
PubChem CID17436180
Molecular FormulaC27H26ClN5O2
Molecular Weight487.99 g/mol
Exact Mass487.18
IUPAC Name4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide
SMILESCN(CC(=O)Nc1ccc(C(N)=O)cc1)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C27H26ClN5O2/c1-32(18-25(34)30-23-13-11-20(12-14-23)27(29)35)15-22-17-33(16-21-9-5-6-10-24(21)28)31-26(22)19-7-3-2-4-8-19/h2-14,17H,15-16,18H2,1H3,(H2,29,35)(H,30,34)
InChIKeyCPVMXWQEKACGBH-UHFFFAOYSA-N
XLogP4.42
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide
CID 167875649
4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid
CID 119134544
N-(4-acetylphenyl)-2-[(2-chlorophenyl)methyl-methylamino]acetamide
CID 9057922
3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride
CID 119689128
2-[(2-chlorophenyl)methyl-methylamino]-N-(4-sulfamoylphenyl)acetamide
CID 9058026
2-[(2-chlorophenyl)methyl-methylamino]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 26623732
(2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol
CID 98384418
N-(3-chloro-4-fluorophenyl)-2-[(2-chlorophenyl)methyl-methylamino]acetamide
CID 9057792
1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide
CID 34391952
2-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-N-phenylacetamide
CID 17378441
4-[3-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-ethylamino]propanoylamino]benzamide
CID 36638338
4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 4788052

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide (CID 17436180) is 4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide is CN(CC(=O)Nc1ccc(C(N)=O)cc1)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1.
What is the InChIKey of 4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide?
The InChIKey is CPVMXWQEKACGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O2/c1-32(18-25(34)30-23-13-11-20(12-14-23)27(29)35)15-22-17-33(16-21-9-5-6-10-24(21)28)31-26(22)19-7-3-2-4-8-19/h2-14,17H,15-16,18H2,1H3,(H2,29,35)(H,30,34).
What are the key properties of 4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide?
4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide has a molecular weight of 487.99 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide is sourced from PubChem (CID 17436180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).