1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid

C12H10N4O2 — CID 122558338

IUPAC1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid
SMILESCn1cc(-c2ccnc3[nH]ccc23)c(C(=O)O)n1
InChIInChI=1S/C12H10N4O2/c1-16-6-9(10(15-16)12(17)18)7-2-4-13-11-8(7)3-5-14-11/h2-6H,1H3,(H,13,14)(H,17,18)
InChIKeyMLILWWPTCMBNNM-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.66
Rot. Bonds2

About 1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid

1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid (PubChem CID 122558338) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid
PubChem CID122558338
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid
SMILESCn1cc(-c2ccnc3[nH]ccc23)c(C(=O)O)n1
InChIInChI=1S/C12H10N4O2/c1-16-6-9(10(15-16)12(17)18)7-2-4-13-11-8(7)3-5-14-11/h2-6H,1H3,(H,13,14)(H,17,18)
InChIKeyMLILWWPTCMBNNM-UHFFFAOYSA-N
XLogP1.66
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 162761011
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 69192349
6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 70759171
4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 83647480
N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]acetamide
CID 11999608
4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 162760917
4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57482994
4-(1-pentan-3-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
CID 68904990
1-methyl-4-(5-methylpyrimidin-2-yl)pyrazole-3-carboxylic acid
CID 130298551
1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-3-carboxylic acid
CID 130298592
4-(2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 83645102
4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine
CID 178113209

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid (CID 122558338) is 1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid is Cn1cc(-c2ccnc3[nH]ccc23)c(C(=O)O)n1.
What is the InChIKey of 1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid?
The InChIKey is MLILWWPTCMBNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-16-6-9(10(15-16)12(17)18)7-2-4-13-11-8(7)3-5-14-11/h2-6H,1H3,(H,13,14)(H,17,18).
What are the key properties of 1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid?
1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid has a molecular weight of 242.24 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 122558338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).