[5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone

C50H39BrF3N7O3 — CID 159133900

IUPAC[5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1cccc(C2=NN(C(=O)c3cccc(F)c3)CC2)c1.O=C(c1cccc(F)c1)N1CCC(c2cccc(Br)c2)=N1.[C-]#[N+]c1cccc(C2=NN(C(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C17H12FN3O.C17H15FN2O.C16H12BrFN2O/c1-19-15-7-3-4-12(11-15)16-8-9-21(20-16)17(22)13-5-2-6-14(18)10-13;1-12-4-2-5-13(10-12)16-8-9-20(19-16)17(21)14-6-3-7-15(18)11-14;17-13-5-1-3-11(9-13)15-7-8-20(19-15)16(21)12-4-2-6-14(18)10-12/h2-7,10-11H,8-9H2;2-7,10-11H,8-9H2,1H3;1-6,9-10H,7-8H2
InChIKeyKHFVJWFURSNDNR-UHFFFAOYSA-N
MW922.81 g/mol
LogP10.85
Rot. Bonds6

About [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone

[5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 159133900) has the molecular formula C50H39BrF3N7O3 and a molecular weight of 922.81 g/mol. Its IUPAC name is [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID159133900
Molecular FormulaC50H39BrF3N7O3
Molecular Weight922.81 g/mol
Exact Mass921.22
IUPAC Name[5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1cccc(C2=NN(C(=O)c3cccc(F)c3)CC2)c1.O=C(c1cccc(F)c1)N1CCC(c2cccc(Br)c2)=N1.[C-]#[N+]c1cccc(C2=NN(C(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C17H12FN3O.C17H15FN2O.C16H12BrFN2O/c1-19-15-7-3-4-12(11-15)16-8-9-21(20-16)17(22)13-5-2-6-14(18)10-13;1-12-4-2-5-13(10-12)16-8-9-20(19-16)17(21)14-6-3-7-15(18)11-14;17-13-5-1-3-11(9-13)15-7-8-20(19-15)16(21)12-4-2-6-14(18)10-12/h2-7,10-11H,8-9H2;2-7,10-11H,8-9H2,1H3;1-6,9-10H,7-8H2
InChIKeyKHFVJWFURSNDNR-UHFFFAOYSA-N
XLogP10.85
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.81
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone with MolForge

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Related Compounds

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(3-fluorophenyl)-[5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 136623774
2-[2-(3-fluorobenzoyl)-3,4-dihydropyrazol-5-yl]-N,N-dimethylbenzamide
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CID 163832901
[5-(2-ethynylphenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone
CID 89350646
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[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
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CID 71184882
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
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[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 32521987
(3-fluorophenyl)-[4-(2-hydroxy-4-methylbenzoyl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 159133900) is [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone is Cc1cccc(C2=NN(C(=O)c3cccc(F)c3)CC2)c1.O=C(c1cccc(F)c1)N1CCC(c2cccc(Br)c2)=N1.[C-]#[N+]c1cccc(C2=NN(C(=O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is KHFVJWFURSNDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O.C17H15FN2O.C16H12BrFN2O/c1-19-15-7-3-4-12(11-15)16-8-9-21(20-16)17(22)13-5-2-6-14(18)10-13;1-12-4-2-5-13(10-12)16-8-9-20(19-16)17(21)14-6-3-7-15(18)11-14;17-13-5-1-3-11(9-13)15-7-8-20(19-15)16(21)12-4-2-6-14(18)10-12/h2-7,10-11H,8-9H2;2-7,10-11H,8-9H2,1H3;1-6,9-10H,7-8H2.
What are the key properties of [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone?
[5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 922.81 g/mol, XLogP of 10.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[5-(3-isocyanophenyl)-3,4-dihydropyrazol-2-yl]methanone;(3-fluorophenyl)-[5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 159133900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).