3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid

C15H11F2N5O2 — CID 163218205

IUPAC3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)cc1C(=O)O
InChIInChI=1S/C15H11F2N5O2/c1-22-13(14(23)24)7-12(21-22)11-2-3-18-15(20-11)19-10-5-8(16)4-9(17)6-10/h2-7H,1H3,(H,23,24)(H,18,19,20)
InChIKeyNKQDEVCNIXQTNG-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.60
Rot. Bonds4

About 3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid

3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 163218205) has the molecular formula C15H11F2N5O2 and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid
PubChem CID163218205
Molecular FormulaC15H11F2N5O2
Molecular Weight331.28 g/mol
Exact Mass331.09
IUPAC Name3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)cc1C(=O)O
InChIInChI=1S/C15H11F2N5O2/c1-22-13(14(23)24)7-12(21-22)11-2-3-18-15(20-11)19-10-5-8(16)4-9(17)6-10/h2-7H,1H3,(H,23,24)(H,18,19,20)
InChIKeyNKQDEVCNIXQTNG-UHFFFAOYSA-N
XLogP2.60
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid
CID 163218257
N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218239
N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218235
ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218066
3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride
CID 163218276
N-[2-(diethylamino)ethyl]-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218198
3-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid;ethyl 3-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 157413653
N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218267
ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218244
N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218233
N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride
CID 163218232
N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218141

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid (CID 163218205) is 3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid is Cn1nc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)cc1C(=O)O.
What is the InChIKey of 3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is NKQDEVCNIXQTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N5O2/c1-22-13(14(23)24)7-12(21-22)11-2-3-18-15(20-11)19-10-5-8(16)4-9(17)6-10/h2-7H,1H3,(H,23,24)(H,18,19,20).
What are the key properties of 3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid?
3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 331.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 163218205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).