3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride

C22H26Cl2N4O — CID 119689128

IUPAC3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride
SMILESCC(N)CC(=O)N(C)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1.Cl
InChIInChI=1S/C22H25ClN4O.ClH/c1-16(24)12-21(28)26(2)13-19-15-27(14-18-10-6-7-11-20(18)23)25-22(19)17-8-4-3-5-9-17;/h3-11,15-16H,12-14,24H2,1-2H3;1H
InChIKeyFQLADYKZEDZUNK-UHFFFAOYSA-N
MW433.38 g/mol
LogP4.37
Rot. Bonds7

About 3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride

3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride (PubChem CID 119689128) has the molecular formula C22H26Cl2N4O and a molecular weight of 433.38 g/mol. Its IUPAC name is 3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride
PubChem CID119689128
Molecular FormulaC22H26Cl2N4O
Molecular Weight433.38 g/mol
Exact Mass432.15
IUPAC Name3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride
SMILESCC(N)CC(=O)N(C)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1.Cl
InChIInChI=1S/C22H25ClN4O.ClH/c1-16(24)12-21(28)26(2)13-19-15-27(14-18-10-6-7-11-20(18)23)25-22(19)17-8-4-3-5-9-17;/h3-11,15-16H,12-14,24H2,1-2H3;1H
InChIKeyFQLADYKZEDZUNK-UHFFFAOYSA-N
XLogP4.37
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide
CID 17436180
3-amino-N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride
CID 119696316
(2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol
CID 98384418
3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 119722332
N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide
CID 166353330
1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
CID 4961726
(2R)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-methoxypropanamide
CID 51966415
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,4-dimethylpentanamide
CID 46523369
1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-amine
CID 83203351
N-[(2-chlorophenyl)methyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 60683172

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride (CID 119689128) is 3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride is CC(N)CC(=O)N(C)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1.Cl.
What is the InChIKey of 3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride?
The InChIKey is FQLADYKZEDZUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O.ClH/c1-16(24)12-21(28)26(2)13-19-15-27(14-18-10-6-7-11-20(18)23)25-22(19)17-8-4-3-5-9-17;/h3-11,15-16H,12-14,24H2,1-2H3;1H.
What are the key properties of 3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride?
3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride has a molecular weight of 433.38 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride is sourced from PubChem (CID 119689128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).