4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole

C13H14ClN3O2 — CID 114334396

IUPAC4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole
SMILESO=[N+]([O-])c1nn(CCCCc2ccccc2)cc1Cl
InChIInChI=1S/C13H14ClN3O2/c14-12-10-16(15-13(12)17(18)19)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
InChIKeyUYOYPBDCYMKCEH-UHFFFAOYSA-N
MW279.73 g/mol
LogP3.47
Rot. Bonds6

About 4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole

4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole (PubChem CID 114334396) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole.

Molecular Properties

Compound Name4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole
PubChem CID114334396
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole
SMILESO=[N+]([O-])c1nn(CCCCc2ccccc2)cc1Cl
InChIInChI=1S/C13H14ClN3O2/c14-12-10-16(15-13(12)17(18)19)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
InChIKeyUYOYPBDCYMKCEH-UHFFFAOYSA-N
XLogP3.47
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(4-chloro-3-nitropyrazol-1-yl)propan-1-amine
CID 19618117
5-nitro-2-(4-phenylbutyl)indazole
CID 66776382
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate
CID 6949091
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
4-chloro-1-[(2-fluorophenyl)methyl]-3-nitropyrazole
CID 7017487
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 7022236
4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid
CID 82776010
4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole
CID 65165824
N-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 19614564

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole?
The IUPAC name of 4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole (CID 114334396) is 4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole.
What is the SMILES notation for 4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole?
The canonical SMILES for 4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole is O=[N+]([O-])c1nn(CCCCc2ccccc2)cc1Cl.
What is the InChIKey of 4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole?
The InChIKey is UYOYPBDCYMKCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-12-10-16(15-13(12)17(18)19)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2.
What are the key properties of 4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole?
4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole has a molecular weight of 279.73 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole is sourced from PubChem (CID 114334396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).