N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride

C22H26Cl2N4O — CID 119688729

IUPACN-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.Cl
InChIInChI=1S/C22H25ClN4O.ClH/c1-24-14-6-9-21(28)26(2)15-18-16-27(20-7-4-3-5-8-20)25-22(18)17-10-12-19(23)13-11-17;/h3-5,7-8,10-13,16,24H,6,9,14-15H2,1-2H3;1H
InChIKeyALALMIPOXMVAPP-UHFFFAOYSA-N
MW433.38 g/mol
LogP4.57
Rot. Bonds8

About N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride

N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride (PubChem CID 119688729) has the molecular formula C22H26Cl2N4O and a molecular weight of 433.38 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride
PubChem CID119688729
Molecular FormulaC22H26Cl2N4O
Molecular Weight433.38 g/mol
Exact Mass432.15
IUPAC NameN-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.Cl
InChIInChI=1S/C22H25ClN4O.ClH/c1-24-14-6-9-21(28)26(2)15-18-16-27(20-7-4-3-5-8-20)25-22(18)17-10-12-19(23)13-11-17;/h3-5,7-8,10-13,16,24H,6,9,14-15H2,1-2H3;1H
InChIKeyALALMIPOXMVAPP-UHFFFAOYSA-N
XLogP4.57
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide
CID 119756780
N-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-2-oxoethyl]benzamide
CID 24547321
2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide
CID 17439972
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
CID 39736625
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-(2-methylpropyl)urea
CID 122160112
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-prop-2-ynylurea
CID 122132230
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methoxy-N-methylbenzamide
CID 18292471
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 52669341
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,4-dimethylpentanamide
CID 46523369
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 18209870
N'-[(1,3-diphenylpyrazol-4-yl)methyl]-N'-methyl-N-propylbutanediamide
CID 56538169
4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 39736620

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride (CID 119688729) is N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride is CNCCCC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.Cl.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride?
The InChIKey is ALALMIPOXMVAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O.ClH/c1-24-14-6-9-21(28)26(2)15-18-16-27(20-7-4-3-5-8-20)25-22(18)17-10-12-19(23)13-11-17;/h3-5,7-8,10-13,16,24H,6,9,14-15H2,1-2H3;1H.
What are the key properties of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride?
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride has a molecular weight of 433.38 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 119688729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).