5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid

C8H11N3O2 — CID 19847530

IUPAC5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid
SMILESC=CCNc1n[nH]c(C)c1C(=O)O
InChIInChI=1S/C8H11N3O2/c1-3-4-9-7-6(8(12)13)5(2)10-11-7/h3H,1,4H2,2H3,(H,12,13)(H2,9,10,11)
InChIKeyQIHNMNWTMRKCJR-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.01
Rot. Bonds4

About 5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid

5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid (PubChem CID 19847530) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid
PubChem CID19847530
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid
SMILESC=CCNc1n[nH]c(C)c1C(=O)O
InChIInChI=1S/C8H11N3O2/c1-3-4-9-7-6(8(12)13)5(2)10-11-7/h3H,1,4H2,2H3,(H,12,13)(H2,9,10,11)
InChIKeyQIHNMNWTMRKCJR-UHFFFAOYSA-N
XLogP1.01
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid (CID 19847530) is 5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid is C=CCNc1n[nH]c(C)c1C(=O)O.
What is the InChIKey of 5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid?
The InChIKey is QIHNMNWTMRKCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-3-4-9-7-6(8(12)13)5(2)10-11-7/h3H,1,4H2,2H3,(H,12,13)(H2,9,10,11).
What are the key properties of 5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid?
5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(prop-2-enylamino)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 19847530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).