1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid

C13H13N7O2 — CID 163218257

IUPAC1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid
SMILESCn1cc(Nc2nccc(-c3cc(C(=O)O)n(C)n3)n2)cn1
InChIInChI=1S/C13H13N7O2/c1-19-7-8(6-15-19)16-13-14-4-3-9(17-13)10-5-11(12(21)22)20(2)18-10/h3-7H,1-2H3,(H,21,22)(H,14,16,17)
InChIKeyIFYKAICANSMUHQ-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.05
Rot. Bonds4

About 1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid

1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid (PubChem CID 163218257) has the molecular formula C13H13N7O2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid
PubChem CID163218257
Molecular FormulaC13H13N7O2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid
SMILESCn1cc(Nc2nccc(-c3cc(C(=O)O)n(C)n3)n2)cn1
InChIInChI=1S/C13H13N7O2/c1-19-7-8(6-15-19)16-13-14-4-3-9(17-13)10-5-11(12(21)22)20(2)18-10/h3-7H,1-2H3,(H,21,22)(H,14,16,17)
InChIKeyIFYKAICANSMUHQ-UHFFFAOYSA-N
XLogP1.05
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid
CID 163218205
2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 150793941
4-(2-hydrazinyl-4-pyridinyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 118209525
1-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]piperazin-1-yl]ethanone
CID 152574958
1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
CID 151572944
4-(6-amino-5-fluoro-3-pyridinyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 151424564
ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218066
4-(4-bromo-1,3-thiazol-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 170326720
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-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218239
3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride
CID 163218276
cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155558729

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid (CID 163218257) is 1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid is Cn1cc(Nc2nccc(-c3cc(C(=O)O)n(C)n3)n2)cn1.
What is the InChIKey of 1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid?
The InChIKey is IFYKAICANSMUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O2/c1-19-7-8(6-15-19)16-13-14-4-3-9(17-13)10-5-11(12(21)22)20(2)18-10/h3-7H,1-2H3,(H,21,22)(H,14,16,17).
What are the key properties of 1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid?
1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid has a molecular weight of 299.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 163218257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).