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

C18H8Cl2F3N5O2 — CID 139067487

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-3-carbonitrile
SMILESN#Cc1cc(/N=C/c2ccc([N+](=O)[O-])cc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C18H8Cl2F3N5O2/c19-14-5-11(18(21,22)23)6-15(20)17(14)27-16(7-12(8-24)26-27)25-9-10-1-3-13(4-2-10)28(29)30/h1-7,9H/b25-9+
InChIKeyVQNHMGVNPDNUHQ-YCPBAFNGSA-N
MW454.20 g/mol
LogP5.73
Rot. Bonds4

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-3-carbonitrile (PubChem CID 139067487) has the molecular formula C18H8Cl2F3N5O2 and a molecular weight of 454.20 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-3-carbonitrile
PubChem CID139067487
Molecular FormulaC18H8Cl2F3N5O2
Molecular Weight454.20 g/mol
Exact Mass453.00
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-3-carbonitrile
SMILESN#Cc1cc(/N=C/c2ccc([N+](=O)[O-])cc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C18H8Cl2F3N5O2/c19-14-5-11(18(21,22)23)6-15(20)17(14)27-16(7-12(8-24)26-27)25-9-10-1-3-13(4-2-10)28(29)30/h1-7,9H/b25-9+
InChIKeyVQNHMGVNPDNUHQ-YCPBAFNGSA-N
XLogP5.73
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.20
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carbonitrile
CID 3303913
5-[(2-Benzylideneethylidene)amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile
CID 139069717
Nipyraclofen
CID 175845
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)pyrazole-3-carbonitrile
CID 56995992
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)ethynyl]pyrazole-3-carbonitrile
CID 139236017
5-Amino-4-[2-(4-chlorophenyl)ethynyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 139236018
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(4-dimethylaminobenzylidene)amino]-1H-pyrazole-3-carbonitrile
CID 139067520
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(4-methylbenzylidene)amino]-1H-pyrazole-3-carbonitrile
CID 139067570
5-{[(4-Chlorophenyl)methylene]amino}-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile
CID 139067613
4-Chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4-methylbenzylideneamino)-1H-pyrazole3-carbonitrile
CID 139069675
5-(3-Bromobenzylideneamino)-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile
CID 139069787
5-[(4-Bromophenyl)methyleneimino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile
CID 139070297

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-3-carbonitrile (CID 139067487) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-3-carbonitrile is N#Cc1cc(/N=C/c2ccc([N+](=O)[O-])cc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-3-carbonitrile?
The InChIKey is VQNHMGVNPDNUHQ-YCPBAFNGSA-N. The full InChI is InChI=1S/C18H8Cl2F3N5O2/c19-14-5-11(18(21,22)23)6-15(20)17(14)27-16(7-12(8-24)26-27)25-9-10-1-3-13(4-2-10)28(29)30/h1-7,9H/b25-9+.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-3-carbonitrile has a molecular weight of 454.20 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-3-carbonitrile is sourced from PubChem (CID 139067487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).