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

C18H15ClFN5 — CID 71765410

IUPAC5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile
SMILESCc1cc(F)ccc1CNc1n[nH]c(Nc2cccc(Cl)c2)c1C#N
InChIInChI=1S/C18H15ClFN5/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/h2-8H,10H2,1H3,(H3,22,23,24,25)
InChIKeyUTYSUYCUOGZFJH-UHFFFAOYSA-N
MW355.80 g/mol
LogP4.74
Rot. Bonds5

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

5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile (PubChem CID 71765410) has the molecular formula C18H15ClFN5 and a molecular weight of 355.80 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile
PubChem CID71765410
Molecular FormulaC18H15ClFN5
Molecular Weight355.80 g/mol
Exact Mass355.10
IUPAC Name5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile
SMILESCc1cc(F)ccc1CNc1n[nH]c(Nc2cccc(Cl)c2)c1C#N
InChIInChI=1S/C18H15ClFN5/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/h2-8H,10H2,1H3,(H3,22,23,24,25)
InChIKeyUTYSUYCUOGZFJH-UHFFFAOYSA-N
XLogP4.74
TPSA76.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile (CID 71765410) is 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile is Cc1cc(F)ccc1CNc1n[nH]c(Nc2cccc(Cl)c2)c1C#N.
What is the InChIKey of 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is UTYSUYCUOGZFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5/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/h2-8H,10H2,1H3,(H3,22,23,24,25).
What are the key properties of 5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile?
5-(3-chloroanilino)-3-[(4-fluoro-2-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 355.80 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 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)methylamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 71765410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).