1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C10H6ClF3N4O2 — CID 129078743

IUPAC1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cnc(Cl)nc2)nc1C(F)(F)F
InChIInChI=1S/C10H6ClF3N4O2/c11-9-15-1-5(2-16-9)3-18-4-6(8(19)20)7(17-18)10(12,13)14/h1-2,4H,3H2,(H,19,20)
InChIKeyOXZCDNRFYQHVOK-UHFFFAOYSA-N
MW306.63 g/mol
LogP2.09
Rot. Bonds3

About 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 129078743) has the molecular formula C10H6ClF3N4O2 and a molecular weight of 306.63 g/mol. Its IUPAC name is 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID129078743
Molecular FormulaC10H6ClF3N4O2
Molecular Weight306.63 g/mol
Exact Mass306.01
IUPAC Name1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cnc(Cl)nc2)nc1C(F)(F)F
InChIInChI=1S/C10H6ClF3N4O2/c11-9-15-1-5(2-16-9)3-18-4-6(8(19)20)7(17-18)10(12,13)14/h1-2,4H,3H2,(H,19,20)
InChIKeyOXZCDNRFYQHVOK-UHFFFAOYSA-N
XLogP2.09
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 129078743) is 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cn(Cc2cnc(Cl)nc2)nc1C(F)(F)F.
What is the InChIKey of 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is OXZCDNRFYQHVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N4O2/c11-9-15-1-5(2-16-9)3-18-4-6(8(19)20)7(17-18)10(12,13)14/h1-2,4H,3H2,(H,19,20).
What are the key properties of 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 306.63 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 129078743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).