5-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile

C18H11ClF3N5 — CID 86698960

IUPAC5-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc(C(F)(F)F)cc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C18H11ClF3N5/c19-13-2-1-3-14(8-13)25-17-15(9-23)16(26-27-17)24-10-11-4-6-12(7-5-11)18(20,21)22/h1-8,10H,(H2,25,26,27)/b24-10+
InChIKeyDKDJFWUTTCKTKX-YSURURNPSA-N
MW389.77 g/mol
LogP5.45
Rot. Bonds4

About 5-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile

5-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 86698960) has the molecular formula C18H11ClF3N5 and a molecular weight of 389.77 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID86698960
Molecular FormulaC18H11ClF3N5
Molecular Weight389.77 g/mol
Exact Mass389.07
IUPAC Name5-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc(C(F)(F)F)cc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C18H11ClF3N5/c19-13-2-1-3-14(8-13)25-17-15(9-23)16(26-27-17)24-10-11-4-6-12(7-5-11)18(20,21)22/h1-8,10H,(H2,25,26,27)/b24-10+
InChIKeyDKDJFWUTTCKTKX-YSURURNPSA-N
XLogP5.45
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.77
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile (CID 86698960) is 5-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile is N#Cc1c(/N=C/c2ccc(C(F)(F)F)cc2)n[nH]c1Nc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is DKDJFWUTTCKTKX-YSURURNPSA-N. The full InChI is InChI=1S/C18H11ClF3N5/c19-13-2-1-3-14(8-13)25-17-15(9-23)16(26-27-17)24-10-11-4-6-12(7-5-11)18(20,21)22/h1-8,10H,(H2,25,26,27)/b24-10+.
What are the key properties of 5-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
5-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 389.77 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 86698960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).