4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole

C19H18FN3O2 — CID 10664804

IUPAC4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole
SMILESCCCCc1c(F)nn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1
InChIInChI=1S/C19H18FN3O2/c1-2-3-9-17-18(14-7-5-4-6-8-14)22(21-19(17)20)15-10-12-16(13-11-15)23(24)25/h4-8,10-13H,2-3,9H2,1H3
InChIKeyRLGYNIRZMFENGO-UHFFFAOYSA-N
MW339.37 g/mol
LogP4.93
Rot. Bonds6

About 4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole

4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole (PubChem CID 10664804) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole.

Molecular Properties

Compound Name4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole
PubChem CID10664804
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole
SMILESCCCCc1c(F)nn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1
InChIInChI=1S/C19H18FN3O2/c1-2-3-9-17-18(14-7-5-4-6-8-14)22(21-19(17)20)15-10-12-16(13-11-15)23(24)25/h4-8,10-13H,2-3,9H2,1H3
InChIKeyRLGYNIRZMFENGO-UHFFFAOYSA-N
XLogP4.93
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.93
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

3-methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazol-5-amine
CID 1263645
1,5-Diphenyl-3-methyl-1H-pyrazole
CID 5191592
1,5-Diphenyl-3-trifluoromethyl-1H-pyrazole
CID 10424186
3,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrazole
CID 252929
1,3,5-Triphenylpyrazole
CID 626614
4-Ethyl-3-methyl-1,5-diphenyl-1H-pyrazole
CID 5327637
4-[4-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-1-yl]benzonitrile
CID 57391350
3-(2-Fluorophenyl)-5-methyl-2-[(3-nitrophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 155591403
5-(4-Nitrophenyl)-1,3-diphenylpyrazole
CID 4350772
5-(4-Fluoro-phenyl)-1-(4-nitro-phenyl)-3-trifluoromethyl-1H-pyrazole
CID 11792223
1-(4-Azido-phenyl)-5-p-tolyl-3-trifluoromethyl-1H-pyrazole
CID 10472597
1-(4-Azido-phenyl)-3-p-tolyl-5-trifluoromethyl-1H-pyrazole
CID 10914865

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole?
The IUPAC name of 4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole (CID 10664804) is 4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole.
What is the SMILES notation for 4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole?
The canonical SMILES for 4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole is CCCCc1c(F)nn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1.
What is the InChIKey of 4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole?
The InChIKey is RLGYNIRZMFENGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-2-3-9-17-18(14-7-5-4-6-8-14)22(21-19(17)20)15-10-12-16(13-11-15)23(24)25/h4-8,10-13H,2-3,9H2,1H3.
What are the key properties of 4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole?
4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole has a molecular weight of 339.37 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole is sourced from PubChem (CID 10664804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).