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

C17H14F2N4O4 — CID 19621456

IUPAC1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(F)F)nc(-n3ccc(C(=O)O)n3)n2)cc1OC
InChIInChI=1S/C17H14F2N4O4/c1-26-13-4-3-9(7-14(13)27-2)11-8-12(15(18)19)21-17(20-11)23-6-5-10(22-23)16(24)25/h3-8,15H,1-2H3,(H,24,25)
InChIKeyUMZJYDLVXJMZCB-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.98
Rot. Bonds6

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

1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19621456) has the molecular formula C17H14F2N4O4 and a molecular weight of 376.32 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
PubChem CID19621456
Molecular FormulaC17H14F2N4O4
Molecular Weight376.32 g/mol
Exact Mass376.10
IUPAC Name1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(F)F)nc(-n3ccc(C(=O)O)n3)n2)cc1OC
InChIInChI=1S/C17H14F2N4O4/c1-26-13-4-3-9(7-14(13)27-2)11-8-12(15(18)19)21-17(20-11)23-6-5-10(22-23)16(24)25/h3-8,15H,1-2H3,(H,24,25)
InChIKeyUMZJYDLVXJMZCB-UHFFFAOYSA-N
XLogP2.98
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid (CID 19621456) is 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid is COc1ccc(-c2cc(C(F)F)nc(-n3ccc(C(=O)O)n3)n2)cc1OC.
What is the InChIKey of 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is UMZJYDLVXJMZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O4/c1-26-13-4-3-9(7-14(13)27-2)11-8-12(15(18)19)21-17(20-11)23-6-5-10(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-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 376.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19621456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).