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

C23H9Cl3F6N4O3S — CID 172645897

IUPAC5-[[5-(4-chlorophenyl)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(Cl)cc3)o2)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H9Cl3F6N4O3S/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
InChIKeyOSHBEAPNCAGCQC-UHFFFAOYSA-N
MW641.76 g/mol
LogP8.03
Rot. Bonds5

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

5-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (PubChem CID 172645897) has the molecular formula C23H9Cl3F6N4O3S and a molecular weight of 641.76 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
PubChem CID172645897
Molecular FormulaC23H9Cl3F6N4O3S
Molecular Weight641.76 g/mol
Exact Mass639.94
IUPAC Name5-[[5-(4-chlorophenyl)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(Cl)cc3)o2)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H9Cl3F6N4O3S/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
InChIKeyOSHBEAPNCAGCQC-UHFFFAOYSA-N
XLogP8.03
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.76
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 172645898
CID 172645898
CID 172645901
CID 172645901
CID 172645902
CID 172645902
CID 172645903
CID 172645903
CID 172645904
CID 172645904
CID 172645906
CID 172645906
CID 22120898
CID 22120898
CID 88105324
CID 88105324
CID 88105866
CID 88105866
CID 146355956
CID 146355956
CID 11664594
CID 11664594

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (CID 172645897) is 5-[[5-(4-chlorophenyl)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-chlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-[[5-(4-chlorophenyl)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(Cl)cc3)o2)c1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 5-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The InChIKey is OSHBEAPNCAGCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H9Cl3F6N4O3S/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-chlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
5-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile has a molecular weight of 641.76 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 172645897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).