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

C23H9Cl2F6N5O5S — CID 172645904

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H9Cl2F6N5O5S/c24-15-7-12(22(26,27)28)8-16(25)19(15)35-21(20(17(9-32)34-35)42(39,40)23(29,30)31)33-10-14-4-5-18(41-14)11-2-1-3-13(6-11)36(37)38/h1-8,10H
InChIKeyPCWXSONQWZKNKO-UHFFFAOYSA-N
MW652.32 g/mol
LogP7.28
Rot. Bonds6

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (PubChem CID 172645904) has the molecular formula C23H9Cl2F6N5O5S and a molecular weight of 652.32 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
PubChem CID172645904
Molecular FormulaC23H9Cl2F6N5O5S
Molecular Weight652.32 g/mol
Exact Mass650.96
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H9Cl2F6N5O5S/c24-15-7-12(22(26,27)28)8-16(25)19(15)35-21(20(17(9-32)34-35)42(39,40)23(29,30)31)33-10-14-4-5-18(41-14)11-2-1-3-13(6-11)36(37)38/h1-8,10H
InChIKeyPCWXSONQWZKNKO-UHFFFAOYSA-N
XLogP7.28
TPSA144.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.32
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (CID 172645904) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The InChIKey is PCWXSONQWZKNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H9Cl2F6N5O5S/c24-15-7-12(22(26,27)28)8-16(25)19(15)35-21(20(17(9-32)34-35)42(39,40)23(29,30)31)33-10-14-4-5-18(41-14)11-2-1-3-13(6-11)36(37)38/h1-8,10H.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile has a molecular weight of 652.32 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 172645904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).