[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

C31H22FN5O3 — CID 71594548

IUPAC[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C31H22FN5O3/c32-24-15-11-22(12-16-24)30-27(20-35(34-30)25-9-5-2-6-10-25)29-19-28(21-13-17-26(18-14-21)37(39)40)33-36(29)31(38)23-7-3-1-4-8-23/h1-18,20,29H,19H2
InChIKeyKRVXLABDENLEJJ-UHFFFAOYSA-N
MW531.55 g/mol
LogP6.58
Rot. Bonds6

About [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 71594548) has the molecular formula C31H22FN5O3 and a molecular weight of 531.55 g/mol. Its IUPAC name is [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID71594548
Molecular FormulaC31H22FN5O3
Molecular Weight531.55 g/mol
Exact Mass531.17
IUPAC Name[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C31H22FN5O3/c32-24-15-11-22(12-16-24)30-27(20-35(34-30)25-9-5-2-6-10-25)29-19-28(21-13-17-26(18-14-21)37(39)40)33-36(29)31(38)23-7-3-1-4-8-23/h1-18,20,29H,19H2
InChIKeyKRVXLABDENLEJJ-UHFFFAOYSA-N
XLogP6.58
TPSA93.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 56.58
H-Bond Donors ≤ 50
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

[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57392485
[(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57394186
[3-(1,3-diphenylpyrazol-4-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 155811304
1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 118734057
(4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7155110
1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 71600723
3-(4-fluorophenyl)-4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 71600462
3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 146510925
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 175667401
methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate
CID 146510942
(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 129408430

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 71594548) is [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is KRVXLABDENLEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN5O3/c32-24-15-11-22(12-16-24)30-27(20-35(34-30)25-9-5-2-6-10-25)29-19-28(21-13-17-26(18-14-21)37(39)40)33-36(29)31(38)23-7-3-1-4-8-23/h1-18,20,29H,19H2.
What are the key properties of [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 531.55 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 71594548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).