1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide

C17H14ClF3N6O — CID 33199188

IUPAC1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESCc1cc(C)nc(NNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)n1
InChIInChI=1S/C17H14ClF3N6O/c1-9-6-10(2)24-16(23-9)26-25-15(28)13-8-22-27(14(13)17(19,20)21)12-5-3-4-11(18)7-12/h3-8H,1-2H3,(H,25,28)(H,23,24,26)
InChIKeyZGRVIBJVRYPCCN-UHFFFAOYSA-N
MW410.79 g/mol
LogP3.71
Rot. Bonds4

About 1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide

1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide (PubChem CID 33199188) has the molecular formula C17H14ClF3N6O and a molecular weight of 410.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
PubChem CID33199188
Molecular FormulaC17H14ClF3N6O
Molecular Weight410.79 g/mol
Exact Mass410.09
IUPAC Name1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESCc1cc(C)nc(NNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)n1
InChIInChI=1S/C17H14ClF3N6O/c1-9-6-10(2)24-16(23-9)26-25-15(28)13-8-22-27(14(13)17(19,20)21)12-5-3-4-11(18)7-12/h3-8H,1-2H3,(H,25,28)(H,23,24,26)
InChIKeyZGRVIBJVRYPCCN-UHFFFAOYSA-N
XLogP3.71
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The IUPAC name of 1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide (CID 33199188) is 1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide.
What is the SMILES notation for 1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The canonical SMILES for 1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide is Cc1cc(C)nc(NNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)n1.
What is the InChIKey of 1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The InChIKey is ZGRVIBJVRYPCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6O/c1-9-6-10(2)24-16(23-9)26-25-15(28)13-8-22-27(14(13)17(19,20)21)12-5-3-4-11(18)7-12/h3-8H,1-2H3,(H,25,28)(H,23,24,26).
What are the key properties of 1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide has a molecular weight of 410.79 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide is sourced from PubChem (CID 33199188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).