4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide

C20H17ClN4O — CID 57393119

IUPAC4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H17ClN4O/c1-12-18(9-14-3-5-15(6-4-14)20(23)26)13(2)25(24-12)17-8-7-16(11-22)19(21)10-17/h3-8,10H,9H2,1-2H3,(H2,23,26)
InChIKeyCKVDWHPYDSGXOE-UHFFFAOYSA-N
MW364.84 g/mol
LogP3.70
Rot. Bonds4

About 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide

4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide (PubChem CID 57393119) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide
PubChem CID57393119
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H17ClN4O/c1-12-18(9-14-3-5-15(6-4-14)20(23)26)13(2)25(24-12)17-8-7-16(11-22)19(21)10-17/h3-8,10H,9H2,1-2H3,(H2,23,26)
InChIKeyCKVDWHPYDSGXOE-UHFFFAOYSA-N
XLogP3.70
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide?
The IUPAC name of 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide (CID 57393119) is 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide is Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide?
The InChIKey is CKVDWHPYDSGXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-12-18(9-14-3-5-15(6-4-14)20(23)26)13(2)25(24-12)17-8-7-16(11-22)19(21)10-17/h3-8,10H,9H2,1-2H3,(H2,23,26).
What are the key properties of 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide?
4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide has a molecular weight of 364.84 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 57393119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).