1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid

C17H14F2N4O2 — CID 19621459

IUPAC1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(F)F)nc(-n3ccc(C(=O)O)n3)n2)cc1C
InChIInChI=1S/C17H14F2N4O2/c1-9-3-4-11(7-10(9)2)13-8-14(15(18)19)21-17(20-13)23-6-5-12(22-23)16(24)25/h3-8,15H,1-2H3,(H,24,25)
InChIKeyPXGKIZWIJOFFFI-UHFFFAOYSA-N
MW344.32 g/mol
LogP3.58
Rot. Bonds4

About 1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid

1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19621459) has the molecular formula C17H14F2N4O2 and a molecular weight of 344.32 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
PubChem CID19621459
Molecular FormulaC17H14F2N4O2
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(F)F)nc(-n3ccc(C(=O)O)n3)n2)cc1C
InChIInChI=1S/C17H14F2N4O2/c1-9-3-4-11(7-10(9)2)13-8-14(15(18)19)21-17(20-13)23-6-5-12(22-23)16(24)25/h3-8,15H,1-2H3,(H,24,25)
InChIKeyPXGKIZWIJOFFFI-UHFFFAOYSA-N
XLogP3.58
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid (CID 19621459) is 1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid is Cc1ccc(-c2cc(C(F)F)nc(-n3ccc(C(=O)O)n3)n2)cc1C.
What is the InChIKey of 1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is PXGKIZWIJOFFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O2/c1-9-3-4-11(7-10(9)2)13-8-14(15(18)19)21-17(20-13)23-6-5-12(22-23)16(24)25/h3-8,15H,1-2H3,(H,24,25).
What are the key properties of 1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 344.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19621459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).