3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide

C12H9ClF3N3O — CID 99700724

IUPAC3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide
SMILESCn1cc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C12H9ClF3N3O/c1-19-6-10(5-17-19)18-11(20)7-2-8(12(14,15)16)4-9(13)3-7/h2-6H,1H3,(H,18,20)
InChIKeyGCGPGPUGBCYGKF-UHFFFAOYSA-N
MW303.67 g/mol
LogP3.34
Rot. Bonds2

About 3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide

3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide (PubChem CID 99700724) has the molecular formula C12H9ClF3N3O and a molecular weight of 303.67 g/mol. Its IUPAC name is 3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide
PubChem CID99700724
Molecular FormulaC12H9ClF3N3O
Molecular Weight303.67 g/mol
Exact Mass303.04
IUPAC Name3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide
SMILESCn1cc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C12H9ClF3N3O/c1-19-6-10(5-17-19)18-11(20)7-2-8(12(14,15)16)4-9(13)3-7/h2-6H,1H3,(H,18,20)
InChIKeyGCGPGPUGBCYGKF-UHFFFAOYSA-N
XLogP3.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide (CID 99700724) is 3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide is Cn1cc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is GCGPGPUGBCYGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O/c1-19-6-10(5-17-19)18-11(20)7-2-8(12(14,15)16)4-9(13)3-7/h2-6H,1H3,(H,18,20).
What are the key properties of 3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide?
3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 303.67 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 99700724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).