2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid

C9H12N4O5 — CID 119350056

IUPAC2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid
SMILESCCCc1[nH]nc(C(=O)NCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O5/c1-2-3-5-8(13(17)18)7(12-11-5)9(16)10-4-6(14)15/h2-4H2,1H3,(H,10,16)(H,11,12)(H,14,15)
InChIKeyYPMWDPXEISWDMO-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.08
Rot. Bonds6

About 2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid

2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid (PubChem CID 119350056) has the molecular formula C9H12N4O5 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid
PubChem CID119350056
Molecular FormulaC9H12N4O5
Molecular Weight256.22 g/mol
Exact Mass256.08
IUPAC Name2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid
SMILESCCCc1[nH]nc(C(=O)NCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O5/c1-2-3-5-8(13(17)18)7(12-11-5)9(16)10-4-6(14)15/h2-4H2,1H3,(H,10,16)(H,11,12)(H,14,15)
InChIKeyYPMWDPXEISWDMO-UHFFFAOYSA-N
XLogP0.08
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
CID 119352511
N-[2-(methylamino)ethyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 119503128
4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride
CID 119513392
N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 95618087
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119655788
N-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119660238
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 110003901
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 120604876
(4-aminopiperidin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119375799
5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
CID 23275449
N-(4-nitro-5-propyl-1H-pyrazol-3-yl)formamide
CID 175319345
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
CID 119541339

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid (CID 119350056) is 2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid is CCCc1[nH]nc(C(=O)NCC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid?
The InChIKey is YPMWDPXEISWDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O5/c1-2-3-5-8(13(17)18)7(12-11-5)9(16)10-4-6(14)15/h2-4H2,1H3,(H,10,16)(H,11,12)(H,14,15).
What are the key properties of 2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid?
2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid has a molecular weight of 256.22 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 119350056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).