3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide

C21H20Cl2N4O2 — CID 38965635

IUPAC3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)Cc2c(C)nn(-c3ccc(Cl)c(Cl)c3)c2C)c1
InChIInChI=1S/C21H20Cl2N4O2/c1-12-17(13(2)27(26-12)16-7-8-18(22)19(23)10-16)11-20(28)25-15-6-4-5-14(9-15)21(29)24-3/h4-10H,11H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyLQQMHPJZJHPWQQ-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.34
Rot. Bonds5

About 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide

3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide (PubChem CID 38965635) has the molecular formula C21H20Cl2N4O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide
PubChem CID38965635
Molecular FormulaC21H20Cl2N4O2
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Name3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)Cc2c(C)nn(-c3ccc(Cl)c(Cl)c3)c2C)c1
InChIInChI=1S/C21H20Cl2N4O2/c1-12-17(13(2)27(26-12)16-7-8-18(22)19(23)10-16)11-20(28)25-15-6-4-5-14(9-15)21(29)24-3/h4-10H,11H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyLQQMHPJZJHPWQQ-UHFFFAOYSA-N
XLogP4.34
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 38977433
N-(2-anilino-2-oxoethyl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55958417
2-chloro-N-cyclopropyl-4-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]benzamide
CID 55805216
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9043581
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 39033208
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119177582
N-(1-amino-2-methylpropan-2-yl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride
CID 119524492
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 38954829
methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381106
4-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylbenzamide
CID 56518026
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 9226832
2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225822

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide (CID 38965635) is 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide is CNC(=O)c1cccc(NC(=O)Cc2c(C)nn(-c3ccc(Cl)c(Cl)c3)c2C)c1.
What is the InChIKey of 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide?
The InChIKey is LQQMHPJZJHPWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2/c1-12-17(13(2)27(26-12)16-7-8-18(22)19(23)10-16)11-20(28)25-15-6-4-5-14(9-15)21(29)24-3/h4-10H,11H2,1-3H3,(H,24,29)(H,25,28).
What are the key properties of 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide?
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide has a molecular weight of 431.32 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 38965635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).