5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid

C7H7N3O3 — CID 123211795

IUPAC5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid
SMILESC=CC(=O)Nc1[nH]ncc1C(=O)O
InChIInChI=1S/C7H7N3O3/c1-2-5(11)9-6-4(7(12)13)3-8-10-6/h2-3H,1H2,(H,12,13)(H2,8,9,10,11)
InChIKeyFZRDMQZOUFNIJK-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.23
Rot. Bonds3

About 5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid

5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid (PubChem CID 123211795) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is 5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid
PubChem CID123211795
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC Name5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid
SMILESC=CC(=O)Nc1[nH]ncc1C(=O)O
InChIInChI=1S/C7H7N3O3/c1-2-5(11)9-6-4(7(12)13)3-8-10-6/h2-3H,1H2,(H,12,13)(H2,8,9,10,11)
InChIKeyFZRDMQZOUFNIJK-UHFFFAOYSA-N
XLogP0.23
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid (CID 123211795) is 5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid is C=CC(=O)Nc1[nH]ncc1C(=O)O.
What is the InChIKey of 5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid?
The InChIKey is FZRDMQZOUFNIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3/c1-2-5(11)9-6-4(7(12)13)3-8-10-6/h2-3H,1H2,(H,12,13)(H2,8,9,10,11).
What are the key properties of 5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid?
5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid has a molecular weight of 181.15 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(prop-2-enoylamino)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 123211795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).