3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid

C10H10N6O5 — CID 64527671

IUPAC3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C10H10N6O5/c17-9(12-7-3-6(10(18)19)13-14-7)1-2-15-4-8(11-5-15)16(20)21/h3-5H,1-2H2,(H,18,19)(H2,12,13,14,17)
InChIKeyBRPNHCKEHHTBJW-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.24
Rot. Bonds6

About 3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid

3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid (PubChem CID 64527671) has the molecular formula C10H10N6O5 and a molecular weight of 294.23 g/mol. Its IUPAC name is 3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid
PubChem CID64527671
Molecular FormulaC10H10N6O5
Molecular Weight294.23 g/mol
Exact Mass294.07
IUPAC Name3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C10H10N6O5/c17-9(12-7-3-6(10(18)19)13-14-7)1-2-15-4-8(11-5-15)16(20)21/h3-5H,1-2H2,(H,18,19)(H2,12,13,14,17)
InChIKeyBRPNHCKEHHTBJW-UHFFFAOYSA-N
XLogP0.24
TPSA156.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide
CID 43546550
2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid
CID 63913177
methyl 3-(4-nitroimidazol-1-yl)propanoate
CID 11138092
N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide
CID 43417891
(2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
CID 107834507
ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate
CID 47393594
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide
CID 24669626
4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
CID 43170228
5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid
CID 82845972
3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid
CID 43356517
ethenyl 3-(4-nitroimidazol-1-yl)propanoate
CID 23624585
N-(6-chloroquinolin-8-yl)-3-(4-nitroimidazol-1-yl)propanamide
CID 25334693

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid (CID 64527671) is 3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid is O=C(CCn1cnc([N+](=O)[O-])c1)Nc1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is BRPNHCKEHHTBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O5/c17-9(12-7-3-6(10(18)19)13-14-7)1-2-15-4-8(11-5-15)16(20)21/h3-5H,1-2H2,(H,18,19)(H2,12,13,14,17).
What are the key properties of 3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid?
3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 294.23 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 64527671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).