5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride

C24H26Cl3N7 — CID 19610662

IUPAC5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride
SMILESCl.Cl.N#Cc1c(Nc2ccc(Cl)cc2)nn(Cc2ccccc2)c1N.NNCc1ccccc1
InChIInChI=1S/C17H14ClN5.C7H10N2.2ClH/c18-13-6-8-14(9-7-13)21-17-15(10-19)16(20)23(22-17)11-12-4-2-1-3-5-12;8-9-6-7-4-2-1-3-5-7;;/h1-9H,11,20H2,(H,21,22);1-5,9H,6,8H2;2*1H
InChIKeyYQRIKYPKIUTCNM-UHFFFAOYSA-N
MW518.88 g/mol
LogP5.28
Rot. Bonds6

About 5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride

5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride (PubChem CID 19610662) has the molecular formula C24H26Cl3N7 and a molecular weight of 518.88 g/mol. Its IUPAC name is 5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride.

Molecular Properties

Compound Name5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride
PubChem CID19610662
Molecular FormulaC24H26Cl3N7
Molecular Weight518.88 g/mol
Exact Mass517.13
IUPAC Name5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride
SMILESCl.Cl.N#Cc1c(Nc2ccc(Cl)cc2)nn(Cc2ccccc2)c1N.NNCc1ccccc1
InChIInChI=1S/C17H14ClN5.C7H10N2.2ClH/c18-13-6-8-14(9-7-13)21-17-15(10-19)16(20)23(22-17)11-12-4-2-1-3-5-12;8-9-6-7-4-2-1-3-5-7;;/h1-9H,11,20H2,(H,21,22);1-5,9H,6,8H2;2*1H
InChIKeyYQRIKYPKIUTCNM-UHFFFAOYSA-N
XLogP5.28
TPSA117.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.88
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride?
The IUPAC name of 5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride (CID 19610662) is 5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride.
What is the SMILES notation for 5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride?
The canonical SMILES for 5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride is Cl.Cl.N#Cc1c(Nc2ccc(Cl)cc2)nn(Cc2ccccc2)c1N.NNCc1ccccc1.
What is the InChIKey of 5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride?
The InChIKey is YQRIKYPKIUTCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5.C7H10N2.2ClH/c18-13-6-8-14(9-7-13)21-17-15(10-19)16(20)23(22-17)11-12-4-2-1-3-5-12;8-9-6-7-4-2-1-3-5-7;;/h1-9H,11,20H2,(H,21,22);1-5,9H,6,8H2;2*1H.
What are the key properties of 5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride?
5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride has a molecular weight of 518.88 g/mol, XLogP of 5.28, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzyl-3-(4-chloroanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride is sourced from PubChem (CID 19610662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).