1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid

C13H12N6O2 — CID 151572944

IUPAC1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
SMILESCn1cc(Nc2nccc(-n3ccc(C(=O)O)c3)n2)cn1
InChIInChI=1S/C13H12N6O2/c1-18-8-10(6-15-18)16-13-14-4-2-11(17-13)19-5-3-9(7-19)12(20)21/h2-8H,1H3,(H,20,21)(H,14,16,17)
InChIKeyQEVKOCXPATUJBS-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.44
Rot. Bonds4

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

1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid (PubChem CID 151572944) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
PubChem CID151572944
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
SMILESCn1cc(Nc2nccc(-n3ccc(C(=O)O)c3)n2)cn1
InChIInChI=1S/C13H12N6O2/c1-18-8-10(6-15-18)16-13-14-4-2-11(17-13)19-5-3-9(7-19)12(20)21/h2-8H,1H3,(H,20,21)(H,14,16,17)
InChIKeyQEVKOCXPATUJBS-UHFFFAOYSA-N
XLogP1.44
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone
CID 155455293
1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid
CID 163218257
4-[4-(ethylamino)pyrazol-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 151837932
2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 150793941
4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid
CID 68851073
[(1R,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878266
ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155455080
N-(1-methylpyrazol-4-yl)-4-propan-2-yloxypyrimidin-2-amine
CID 112636750
(2,2-difluorocyclopropyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;ethane
CID 162429123
(1-fluorocyclopropyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878271
(1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155542578

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid (CID 151572944) is 1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid is Cn1cc(Nc2nccc(-n3ccc(C(=O)O)c3)n2)cn1.
What is the InChIKey of 1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid?
The InChIKey is QEVKOCXPATUJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-18-8-10(6-15-18)16-13-14-4-2-11(17-13)19-5-3-9(7-19)12(20)21/h2-8H,1H3,(H,20,21)(H,14,16,17).
What are the key properties of 1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid?
1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid has a molecular weight of 284.28 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 151572944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).