5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile

C23H9BrCl2F6N4O3S — CID 172645898

IUPAC5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N=Cc2ccc(-c3ccc(Br)cc3)o2)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H9BrCl2F6N4O3S/c24-13-3-1-11(2-4-13)18-6-5-14(39-18)10-34-21-20(40(37,38)23(30,31)32)17(9-33)35-36(21)19-15(25)7-12(8-16(19)26)22(27,28)29/h1-8,10H
InChIKeyOOHLJCUKZRQGLQ-UHFFFAOYSA-N
MW686.22 g/mol
LogP8.14
Rot. Bonds5

About 5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile

5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (PubChem CID 172645898) has the molecular formula C23H9BrCl2F6N4O3S and a molecular weight of 686.22 g/mol. Its IUPAC name is 5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
PubChem CID172645898
Molecular FormulaC23H9BrCl2F6N4O3S
Molecular Weight686.22 g/mol
Exact Mass683.89
IUPAC Name5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N=Cc2ccc(-c3ccc(Br)cc3)o2)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H9BrCl2F6N4O3S/c24-13-3-1-11(2-4-13)18-6-5-14(39-18)10-34-21-20(40(37,38)23(30,31)32)17(9-33)35-36(21)19-15(25)7-12(8-16(19)26)22(27,28)29/h1-8,10H
InChIKeyOOHLJCUKZRQGLQ-UHFFFAOYSA-N
XLogP8.14
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.22
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (CID 172645898) is 5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N=Cc2ccc(-c3ccc(Br)cc3)o2)c1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The InChIKey is OOHLJCUKZRQGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H9BrCl2F6N4O3S/c24-13-3-1-11(2-4-13)18-6-5-14(39-18)10-34-21-20(40(37,38)23(30,31)32)17(9-33)35-36(21)19-15(25)7-12(8-16(19)26)22(27,28)29/h1-8,10H.
What are the key properties of 5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile has a molecular weight of 686.22 g/mol, XLogP of 8.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 172645898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).