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

C25H29Cl2N7O — CID 19610638

IUPAC5-amino-1-benzyl-3-(4-methoxyanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride
SMILESCOc1ccc(Nc2nn(Cc3ccccc3)c(N)c2C#N)cc1.Cl.Cl.NNCc1ccccc1
InChIInChI=1S/C18H17N5O.C7H10N2.2ClH/c1-24-15-9-7-14(8-10-15)21-18-16(11-19)17(20)23(22-18)12-13-5-3-2-4-6-13;8-9-6-7-4-2-1-3-5-7;;/h2-10H,12,20H2,1H3,(H,21,22);1-5,9H,6,8H2;2*1H
InChIKeyPQKYKBXADWDEAK-UHFFFAOYSA-N
MW514.46 g/mol
LogP4.63
Rot. Bonds7

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

5-amino-1-benzyl-3-(4-methoxyanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride (PubChem CID 19610638) has the molecular formula C25H29Cl2N7O and a molecular weight of 514.46 g/mol. Its IUPAC name is 5-amino-1-benzyl-3-(4-methoxyanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride.

Molecular Properties

Compound Name5-amino-1-benzyl-3-(4-methoxyanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride
PubChem CID19610638
Molecular FormulaC25H29Cl2N7O
Molecular Weight514.46 g/mol
Exact Mass513.18
IUPAC Name5-amino-1-benzyl-3-(4-methoxyanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride
SMILESCOc1ccc(Nc2nn(Cc3ccccc3)c(N)c2C#N)cc1.Cl.Cl.NNCc1ccccc1
InChIInChI=1S/C18H17N5O.C7H10N2.2ClH/c1-24-15-9-7-14(8-10-15)21-18-16(11-19)17(20)23(22-18)12-13-5-3-2-4-6-13;8-9-6-7-4-2-1-3-5-7;;/h2-10H,12,20H2,1H3,(H,21,22);1-5,9H,6,8H2;2*1H
InChIKeyPQKYKBXADWDEAK-UHFFFAOYSA-N
XLogP4.63
TPSA126.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-methoxyanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride?
The IUPAC name of 5-amino-1-benzyl-3-(4-methoxyanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride (CID 19610638) is 5-amino-1-benzyl-3-(4-methoxyanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride.
What is the SMILES notation for 5-amino-1-benzyl-3-(4-methoxyanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride?
The canonical SMILES for 5-amino-1-benzyl-3-(4-methoxyanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride is COc1ccc(Nc2nn(Cc3ccccc3)c(N)c2C#N)cc1.Cl.Cl.NNCc1ccccc1.
What is the InChIKey of 5-amino-1-benzyl-3-(4-methoxyanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride?
The InChIKey is PQKYKBXADWDEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O.C7H10N2.2ClH/c1-24-15-9-7-14(8-10-15)21-18-16(11-19)17(20)23(22-18)12-13-5-3-2-4-6-13;8-9-6-7-4-2-1-3-5-7;;/h2-10H,12,20H2,1H3,(H,21,22);1-5,9H,6,8H2;2*1H.
What are the key properties of 5-amino-1-benzyl-3-(4-methoxyanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride?
5-amino-1-benzyl-3-(4-methoxyanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride has a molecular weight of 514.46 g/mol, XLogP of 4.63, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzyl-3-(4-methoxyanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride is sourced from PubChem (CID 19610638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).