5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

C18H13ClFN5 — CID 71736641

IUPAC5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCc1cc(F)ccc1/C=N/c1n[nH]c(Nc2cccc(Cl)c2)c1C#N
InChIInChI=1S/C18H13ClFN5/c1-11-7-14(20)6-5-12(11)10-22-17-16(9-21)18(25-24-17)23-15-4-2-3-13(19)8-15/h2-8,10H,1H3,(H2,23,24,25)/b22-10+
InChIKeyFSGIKPZGHONZEM-LSHDLFTRSA-N
MW353.79 g/mol
LogP4.88
Rot. Bonds4

About 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 71736641) has the molecular formula C18H13ClFN5 and a molecular weight of 353.79 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID71736641
Molecular FormulaC18H13ClFN5
Molecular Weight353.79 g/mol
Exact Mass353.08
IUPAC Name5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCc1cc(F)ccc1/C=N/c1n[nH]c(Nc2cccc(Cl)c2)c1C#N
InChIInChI=1S/C18H13ClFN5/c1-11-7-14(20)6-5-12(11)10-22-17-16(9-21)18(25-24-17)23-15-4-2-3-13(19)8-15/h2-8,10H,1H3,(H2,23,24,25)/b22-10+
InChIKeyFSGIKPZGHONZEM-LSHDLFTRSA-N
XLogP4.88
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-anilino-3-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 172639949
5-chloro-4-(2,6-difluorophenyl)-N-(2-fluorophenyl)-1H-pyrazol-3-amine
CID 68003182
5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile
CID 71735990
5-(3-chloroanilino)-3-[[4-(pentafluoro-lambda6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile
CID 71735994
3-((3-chlorophenyl)amino)-5-((4-fluoro-2-methylbenzyl)amino)-1H-pyrazole-4-carbonitrile
CID 71765410
3-((3-chlorophenyl)amino)-5-((4-(trifluoromethyl)benzylidene)amino)-1H-pyrazole-4-carbonitrile
CID 86698960
5-anilino-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile
CID 89850742
5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 89850748
5-(3-chloroanilino)-3-[(3-cyano-4-fluorophenyl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 89850749
5-(3-chloroanilino)-3-[[4-(pentafluoro-lambda6-sulfanyl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile
CID 89903502
3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile
CID 123836858
1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]guanidine
CID 132122996

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (CID 71736641) is 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is Cc1cc(F)ccc1/C=N/c1n[nH]c(Nc2cccc(Cl)c2)c1C#N.
What is the InChIKey of 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is FSGIKPZGHONZEM-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H13ClFN5/c1-11-7-14(20)6-5-12(11)10-22-17-16(9-21)18(25-24-17)23-15-4-2-3-13(19)8-15/h2-8,10H,1H3,(H2,23,24,25)/b22-10+.
What are the key properties of 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 353.79 g/mol, XLogP of 4.88, 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-fluoro-2-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 71736641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).