2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide

C22H25ClN4O — CID 167875649

IUPAC2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide
SMILESCN(CC(=O)N(C)C)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C22H25ClN4O/c1-25(2)21(28)16-26(3)13-19-15-27(14-18-11-7-8-12-20(18)23)24-22(19)17-9-5-4-6-10-17/h4-12,15H,13-14,16H2,1-3H3
InChIKeyQSGWJWWZEZDIME-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.77
Rot. Bonds7

About 2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide

2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide (PubChem CID 167875649) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide
PubChem CID167875649
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide
SMILESCN(CC(=O)N(C)C)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C22H25ClN4O/c1-25(2)21(28)16-26(3)13-19-15-27(14-18-11-7-8-12-20(18)23)24-22(19)17-9-5-4-6-10-17/h4-12,15H,13-14,16H2,1-3H3
InChIKeyQSGWJWWZEZDIME-UHFFFAOYSA-N
XLogP3.77
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide (CID 167875649) is 2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide is CN(CC(=O)N(C)C)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide?
The InChIKey is QSGWJWWZEZDIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-25(2)21(28)16-26(3)13-19-15-27(14-18-11-7-8-12-20(18)23)24-22(19)17-9-5-4-6-10-17/h4-12,15H,13-14,16H2,1-3H3.
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide?
2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide has a molecular weight of 396.92 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 167875649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).