3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid

C9H9N3O2 — CID 644947

IUPAC3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid
SMILESCn1cccc1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C9H9N3O2/c1-12-4-2-3-8(12)6-5-7(9(13)14)11-10-6/h2-5H,1H3,(H,10,11)(H,13,14)
InChIKeyABCWEWNWAYDITM-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.11
Rot. Bonds2

About 3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid

3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 644947) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID644947
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid
SMILESCn1cccc1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C9H9N3O2/c1-12-4-2-3-8(12)6-5-7(9(13)14)11-10-6/h2-5H,1H3,(H,10,11)(H,13,14)
InChIKeyABCWEWNWAYDITM-UHFFFAOYSA-N
XLogP1.11
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid (CID 644947) is 3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid is Cn1cccc1-c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is ABCWEWNWAYDITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-12-4-2-3-8(12)6-5-7(9(13)14)11-10-6/h2-5H,1H3,(H,10,11)(H,13,14).
What are the key properties of 3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid?
3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 191.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 644947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).