4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid

C11H12ClN3O2 — CID 114604251

IUPAC4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid
SMILESCC(Cn1cccn1)n1cc(Cl)cc1C(=O)O
InChIInChI=1S/C11H12ClN3O2/c1-8(6-14-4-2-3-13-14)15-7-9(12)5-10(15)11(16)17/h2-5,7-8H,6H2,1H3,(H,16,17)
InChIKeyZMXQIERGDZUWJS-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.30
Rot. Bonds4

About 4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid

4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid (PubChem CID 114604251) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid
PubChem CID114604251
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid
SMILESCC(Cn1cccn1)n1cc(Cl)cc1C(=O)O
InChIInChI=1S/C11H12ClN3O2/c1-8(6-14-4-2-3-13-14)15-7-9(12)5-10(15)11(16)17/h2-5,7-8H,6H2,1H3,(H,16,17)
InChIKeyZMXQIERGDZUWJS-UHFFFAOYSA-N
XLogP2.30
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114604247
4-chloro-1-(3-pyrazol-1-ylpropyl)pyrrole-2-carboxylic acid
CID 114606546
2-[1-(1-pyrazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 54951396
3-(1-pyrazol-1-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 82791147
4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114604363
2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 62945904
4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid
CID 114605686
4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid
CID 114605632
2-[3-oxo-3-(1-pyrazol-1-ylpropan-2-ylamino)propyl]pyrazole-3-carboxylic acid
CID 19494063
3-(1-pyrazol-1-ylpropan-2-ylamino)pyrazine-2-carboxylic acid
CID 62709836
2-methyl-3-(1-pyrazol-1-ylpropan-2-ylamino)propanoic acid
CID 61462644
4-chloro-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid
CID 114604040

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid (CID 114604251) is 4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid is CC(Cn1cccn1)n1cc(Cl)cc1C(=O)O.
What is the InChIKey of 4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid?
The InChIKey is ZMXQIERGDZUWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-8(6-14-4-2-3-13-14)15-7-9(12)5-10(15)11(16)17/h2-5,7-8H,6H2,1H3,(H,16,17).
What are the key properties of 4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid?
4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid has a molecular weight of 253.69 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).