1H-pyrrole-3-carboxylic acid;hydrate

C5H7NO3 — CID 45076181

IUPAC1H-pyrrole-3-carboxylic acid;hydrate
SMILESO.O=C(O)c1cc[nH]c1
InChIInChI=1S/C5H5NO2.H2O/c7-5(8)4-1-2-6-3-4;/h1-3,6H,(H,7,8);1H2
InChIKeyCFVUWWPGGBWCTB-UHFFFAOYSA-N
MW129.11 g/mol
LogP-0.11
Rot. Bonds1

About 1H-pyrrole-3-carboxylic acid;hydrate

1H-pyrrole-3-carboxylic acid;hydrate (PubChem CID 45076181) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is 1H-pyrrole-3-carboxylic acid;hydrate.

Molecular Properties

Compound Name1H-pyrrole-3-carboxylic acid;hydrate
PubChem CID45076181
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name1H-pyrrole-3-carboxylic acid;hydrate
SMILESO.O=C(O)c1cc[nH]c1
InChIInChI=1S/C5H5NO2.H2O/c7-5(8)4-1-2-6-3-4;/h1-3,6H,(H,7,8);1H2
InChIKeyCFVUWWPGGBWCTB-UHFFFAOYSA-N
XLogP-0.11
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1H-pyrrole-3-carboxylic acid;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrrole-3-carboxylic acid
CID 101030
2-methyl-1H-pyrrole-3-carboxylic acid
CID 255666
4-Methyl-1H-pyrrole-3-carboxylic acid
CID 274408
4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
CID 14495608
Pyrrole-3,4-dicarboxylic acid
CID 361843
methyl 1H-pyrrole-3-carboxylate
CID 12361759
methyl 2-chloro-1H-pyrrole-3-carboxylate
CID 643372
tert-butyl 1H-pyrrole-3-carboxylate
CID 11171190
1-methyl-1H-pyrrole-3-carboxylic acid
CID 10154054
1-tert-butyl-1H-pyrrole-3-carboxylic acid
CID 50875681
5-bromo-1H-pyrrole-3-carboxylic acid
CID 50990522
4-fluoro-1H-pyrrole-3-carboxylic acid
CID 84038368

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole-3-carboxylic acid;hydrate?
The IUPAC name of 1H-pyrrole-3-carboxylic acid;hydrate (CID 45076181) is 1H-pyrrole-3-carboxylic acid;hydrate.
What is the SMILES notation for 1H-pyrrole-3-carboxylic acid;hydrate?
The canonical SMILES for 1H-pyrrole-3-carboxylic acid;hydrate is O.O=C(O)c1cc[nH]c1.
What is the InChIKey of 1H-pyrrole-3-carboxylic acid;hydrate?
The InChIKey is CFVUWWPGGBWCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2.H2O/c7-5(8)4-1-2-6-3-4;/h1-3,6H,(H,7,8);1H2.
What are the key properties of 1H-pyrrole-3-carboxylic acid;hydrate?
1H-pyrrole-3-carboxylic acid;hydrate has a molecular weight of 129.11 g/mol, XLogP of -0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole-3-carboxylic acid;hydrate is sourced from PubChem (CID 45076181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).