1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid

C15H8ClF3N4O2 — CID 19621518

IUPAC1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C15H8ClF3N4O2/c16-9-3-1-8(2-4-9)11-7-12(15(17,18)19)21-14(20-11)23-6-5-10(22-23)13(24)25/h1-7H,(H,24,25)
InChIKeyKDHVVRBUJUGLAD-UHFFFAOYSA-N
MW368.70 g/mol
LogP3.70
Rot. Bonds3

About 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid

1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19621518) has the molecular formula C15H8ClF3N4O2 and a molecular weight of 368.70 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
PubChem CID19621518
Molecular FormulaC15H8ClF3N4O2
Molecular Weight368.70 g/mol
Exact Mass368.03
IUPAC Name1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C15H8ClF3N4O2/c16-9-3-1-8(2-4-9)11-7-12(15(17,18)19)21-14(20-11)23-6-5-10(22-23)13(24)25/h1-7H,(H,24,25)
InChIKeyKDHVVRBUJUGLAD-UHFFFAOYSA-N
XLogP3.70
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.70
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid (CID 19621518) is 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)n1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is KDHVVRBUJUGLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3N4O2/c16-9-3-1-8(2-4-9)11-7-12(15(17,18)19)21-14(20-11)23-6-5-10(22-23)13(24)25/h1-7H,(H,24,25).
What are the key properties of 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 368.70 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19621518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).