4-chloro-1-(2-ethylbutyl)-3-nitropyrazole

C9H14ClN3O2 — CID 82930504

IUPAC4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
SMILESCCC(CC)Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H14ClN3O2/c1-3-7(4-2)5-12-6-8(10)9(11-12)13(14)15/h6-7H,3-5H2,1-2H3
InChIKeyGAJXYWOSPHWXKP-UHFFFAOYSA-N
MW231.68 g/mol
LogP2.88
Rot. Bonds5

About 4-chloro-1-(2-ethylbutyl)-3-nitropyrazole

4-chloro-1-(2-ethylbutyl)-3-nitropyrazole (PubChem CID 82930504) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 4-chloro-1-(2-ethylbutyl)-3-nitropyrazole.

Molecular Properties

Compound Name4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
PubChem CID82930504
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
SMILESCCC(CC)Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H14ClN3O2/c1-3-7(4-2)5-12-6-8(10)9(11-12)13(14)15/h6-7H,3-5H2,1-2H3
InChIKeyGAJXYWOSPHWXKP-UHFFFAOYSA-N
XLogP2.88
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82929733
4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid
CID 82776010
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
1-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutan-2-ol
CID 114495889
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
3-(4-chloro-3-nitropyrazol-1-yl)propan-1-amine
CID 19618117
4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole
CID 79173591
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine
CID 103072473
1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole
CID 64995260
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine
CID 103072475
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol
CID 103073978
4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-ethylbutyl)-3-nitropyrazole?
The IUPAC name of 4-chloro-1-(2-ethylbutyl)-3-nitropyrazole (CID 82930504) is 4-chloro-1-(2-ethylbutyl)-3-nitropyrazole.
What is the SMILES notation for 4-chloro-1-(2-ethylbutyl)-3-nitropyrazole?
The canonical SMILES for 4-chloro-1-(2-ethylbutyl)-3-nitropyrazole is CCC(CC)Cn1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 4-chloro-1-(2-ethylbutyl)-3-nitropyrazole?
The InChIKey is GAJXYWOSPHWXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-3-7(4-2)5-12-6-8(10)9(11-12)13(14)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-chloro-1-(2-ethylbutyl)-3-nitropyrazole?
4-chloro-1-(2-ethylbutyl)-3-nitropyrazole has a molecular weight of 231.68 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-ethylbutyl)-3-nitropyrazole is sourced from PubChem (CID 82930504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).