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

C11H16N4O5 — CID 119352511

IUPAC4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
SMILESCCCc1[nH]nc(C(=O)NCCCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5/c1-2-4-7-10(15(19)20)9(14-13-7)11(18)12-6-3-5-8(16)17/h2-6H2,1H3,(H,12,18)(H,13,14)(H,16,17)
InChIKeyBBIBRJWNXKRAJY-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.87
Rot. Bonds8

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

4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid (PubChem CID 119352511) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
PubChem CID119352511
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
SMILESCCCc1[nH]nc(C(=O)NCCCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5/c1-2-4-7-10(15(19)20)9(14-13-7)11(18)12-6-3-5-8(16)17/h2-6H2,1H3,(H,12,18)(H,13,14)(H,16,17)
InChIKeyBBIBRJWNXKRAJY-UHFFFAOYSA-N
XLogP0.87
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 119350056
N-[2-(methylamino)ethyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 119503128
5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
CID 23275449
4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride
CID 119513392
ethyl 4-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoate
CID 64581941
4-amino-N-hex-5-ynyl-5-propyl-1H-pyrazole-3-carboxamide
CID 114158301
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119655788
4-amino-N-(3-ethoxypropyl)-5-propyl-1H-pyrazole-3-carboxamide
CID 55034163
N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 95618087
4-amino-N-[3-(methanesulfonamido)propyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 106332637
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid (CID 119352511) is 4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid is CCCc1[nH]nc(C(=O)NCCCC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid?
The InChIKey is BBIBRJWNXKRAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-2-4-7-10(15(19)20)9(14-13-7)11(18)12-6-3-5-8(16)17/h2-6H2,1H3,(H,12,18)(H,13,14)(H,16,17).
What are the key properties of 4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid?
4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid has a molecular weight of 284.27 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119352511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).