5-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile

C21H14ClN5 — CID 71735344

IUPAC5-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2cccc3ccccc23)n[nH]c1Nc1ccc(Cl)cc1
InChIInChI=1S/C21H14ClN5/c22-16-8-10-17(11-9-16)25-21-19(12-23)20(26-27-21)24-13-15-6-3-5-14-4-1-2-7-18(14)15/h1-11,13H,(H2,25,26,27)/b24-13+
InChIKeyHFUPDVGAYRTEME-ZMOGYAJESA-N
MW371.83 g/mol
LogP5.58
Rot. Bonds4

About 5-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile

5-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile (PubChem CID 71735344) has the molecular formula C21H14ClN5 and a molecular weight of 371.83 g/mol. Its IUPAC name is 5-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile
PubChem CID71735344
Molecular FormulaC21H14ClN5
Molecular Weight371.83 g/mol
Exact Mass371.09
IUPAC Name5-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2cccc3ccccc23)n[nH]c1Nc1ccc(Cl)cc1
InChIInChI=1S/C21H14ClN5/c22-16-8-10-17(11-9-16)25-21-19(12-23)20(26-27-21)24-13-15-6-3-5-14-4-1-2-7-18(14)15/h1-11,13H,(H2,25,26,27)/b24-13+
InChIKeyHFUPDVGAYRTEME-ZMOGYAJESA-N
XLogP5.58
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.83
LogP ≤ 55.58
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-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile (CID 71735344) is 5-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile is N#Cc1c(/N=C/c2cccc3ccccc23)n[nH]c1Nc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?
The InChIKey is HFUPDVGAYRTEME-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H14ClN5/c22-16-8-10-17(11-9-16)25-21-19(12-23)20(26-27-21)24-13-15-6-3-5-14-4-1-2-7-18(14)15/h1-11,13H,(H2,25,26,27)/b24-13+.
What are the key properties of 5-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?
5-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile has a molecular weight of 371.83 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloroanilino)-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 71735344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).