N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide

C22H25ClN4O — CID 119756780

IUPACN-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4O/c1-24-14-5-8-21(28)25-15-13-18-16-27(20-6-3-2-4-7-20)26-22(18)17-9-11-19(23)12-10-17/h2-4,6-7,9-12,16,24H,5,8,13-15H2,1H3,(H,25,28)
InChIKeyUEXRWBTXYGBETM-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.85
Rot. Bonds9

About N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide

N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide (PubChem CID 119756780) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide
PubChem CID119756780
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC NameN-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4O/c1-24-14-5-8-21(28)25-15-13-18-16-27(20-6-3-2-4-7-20)26-22(18)17-9-11-19(23)12-10-17/h2-4,6-7,9-12,16,24H,5,8,13-15H2,1H3,(H,25,28)
InChIKeyUEXRWBTXYGBETM-UHFFFAOYSA-N
XLogP3.85
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]acetamide
CID 167935958
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride
CID 119688729
N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 17440547
CID 67048003
CID 67048003
ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate
CID 56557496
N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]pyrrolidine-2-carboxamide
CID 119308013
3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide
CID 164628884
3-[1-(4-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 91871950
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 46295814
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)acetamide
CID 47014475
N-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide
CID 46295810
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide?
The IUPAC name of N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide (CID 119756780) is N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide is CNCCCC(=O)NCCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide?
The InChIKey is UEXRWBTXYGBETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-24-14-5-8-21(28)25-15-13-18-16-27(20-6-3-2-4-7-20)26-22(18)17-9-11-19(23)12-10-17/h2-4,6-7,9-12,16,24H,5,8,13-15H2,1H3,(H,25,28).
What are the key properties of N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide?
N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide has a molecular weight of 396.92 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide is sourced from PubChem (CID 119756780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).