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

C23H8Cl3F6N5O5S — CID 172645906

IUPAC5-[[5-(2-chloro-5-nitrophenyl)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(-c3cc([N+](=O)[O-])ccc3Cl)o2)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H8Cl3F6N5O5S/c24-14-3-1-11(37(38)39)7-13(14)18-4-2-12(42-18)9-34-21-20(43(40,41)23(30,31)32)17(8-33)35-36(21)19-15(25)5-10(6-16(19)26)22(27,28)29/h1-7,9H
InChIKeyDHVQLYBTAPTHQV-UHFFFAOYSA-N
MW686.76 g/mol
LogP7.94
Rot. Bonds6

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

5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (PubChem CID 172645906) has the molecular formula C23H8Cl3F6N5O5S and a molecular weight of 686.76 g/mol. Its IUPAC name is 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
PubChem CID172645906
Molecular FormulaC23H8Cl3F6N5O5S
Molecular Weight686.76 g/mol
Exact Mass684.92
IUPAC Name5-[[5-(2-chloro-5-nitrophenyl)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(-c3cc([N+](=O)[O-])ccc3Cl)o2)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H8Cl3F6N5O5S/c24-14-3-1-11(37(38)39)7-13(14)18-4-2-12(42-18)9-34-21-20(43(40,41)23(30,31)32)17(8-33)35-36(21)19-15(25)5-10(6-16(19)26)22(27,28)29/h1-7,9H
InChIKeyDHVQLYBTAPTHQV-UHFFFAOYSA-N
XLogP7.94
TPSA144.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.76
LogP ≤ 57.94
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 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (CID 172645906) is 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-[[5-(2-chloro-5-nitrophenyl)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(-c3cc([N+](=O)[O-])ccc3Cl)o2)c1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The InChIKey is DHVQLYBTAPTHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H8Cl3F6N5O5S/c24-14-3-1-11(37(38)39)7-13(14)18-4-2-12(42-18)9-34-21-20(43(40,41)23(30,31)32)17(8-33)35-36(21)19-15(25)5-10(6-16(19)26)22(27,28)29/h1-7,9H.
What are the key properties of 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile has a molecular weight of 686.76 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 172645906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).