5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid

C16H23N5O6 — CID 158527865

IUPAC5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid
SMILESCCCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-].CCCCc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C8H11N3O4.C8H12N2O2/c1-2-3-4-5-7(11(14)15)6(8(12)13)10-9-5;1-2-3-4-6-5-7(8(11)12)10-9-6/h2-4H2,1H3,(H,9,10)(H,12,13);5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyHMZSQUGMXQWAFZ-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.81
Rot. Bonds9

About 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid

5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid (PubChem CID 158527865) has the molecular formula C16H23N5O6 and a molecular weight of 381.39 g/mol. Its IUPAC name is 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid
PubChem CID158527865
Molecular FormulaC16H23N5O6
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid
SMILESCCCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-].CCCCc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C8H11N3O4.C8H12N2O2/c1-2-3-4-5-7(11(14)15)6(8(12)13)10-9-5;1-2-3-4-6-5-7(8(11)12)10-9-6/h2-4H2,1H3,(H,9,10)(H,12,13);5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyHMZSQUGMXQWAFZ-UHFFFAOYSA-N
XLogP2.81
TPSA175.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

5-ethyl-4-nitro-1H-pyrazole-3-carboxylic Acid
CID 11401182
4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
CID 16780612
5-Isobutyl-4-nitro-1H-pyrazole-3-carboxylic Acid
CID 10965851
5-cyclopentyl-4-nitro-1H-pyrazol-3-carboxylic acid
CID 22277469
5-butyl-4-nitro-1H-pyrazol-3-carboxylic acid
CID 22277496
1,2-bis(5-carboxy-1H-pyrazol-3-yl)ethane
CID 45071963
5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid
CID 69433699
5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol
CID 142238498
5-tert-butyl-4-nitro-1H-pyrazole-3-carboxamide;5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 157496137
4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid
CID 158984165
5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid
CID 159004136
5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid;5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
CID 159308471

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid (CID 158527865) is 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid is CCCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-].CCCCc1cc(C(=O)O)n[nH]1.
What is the InChIKey of 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is HMZSQUGMXQWAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4.C8H12N2O2/c1-2-3-4-5-7(11(14)15)6(8(12)13)10-9-5;1-2-3-4-6-5-7(8(11)12)10-9-6/h2-4H2,1H3,(H,9,10)(H,12,13);5H,2-4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid?
5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 381.39 g/mol, XLogP of 2.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 158527865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).