3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride

C19H21ClN6O — CID 122182863

IUPAC3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride
SMILESCc1ccc(C)c(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)n[nH]2)c1.Cl
InChIInChI=1S/C19H20N6O.ClH/c1-11-3-4-12(2)15(9-11)23-18(26)17-10-16(24-25-17)13-5-7-14(8-6-13)22-19(20)21;/h3-10H,1-2H3,(H,23,26)(H,24,25)(H4,20,21,22);1H
InChIKeyJLOJYEOLPJYLIB-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.27
Rot. Bonds4

About 3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride

3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride (PubChem CID 122182863) has the molecular formula C19H21ClN6O and a molecular weight of 384.87 g/mol. Its IUPAC name is 3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride
PubChem CID122182863
Molecular FormulaC19H21ClN6O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC Name3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride
SMILESCc1ccc(C)c(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)n[nH]2)c1.Cl
InChIInChI=1S/C19H20N6O.ClH/c1-11-3-4-12(2)15(9-11)23-18(26)17-10-16(24-25-17)13-5-7-14(8-6-13)22-19(20)21;/h3-10H,1-2H3,(H,23,26)(H,24,25)(H4,20,21,22);1H
InChIKeyJLOJYEOLPJYLIB-UHFFFAOYSA-N
XLogP3.27
TPSA122.18 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 19509413
3-[4-(diaminomethylideneamino)phenyl]-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 122182849
3-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19514461
N-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030513
N-(5-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 53087364
N-(2-fluoro-5-methylphenyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508782
3-(4-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19509351
3-(4-methylphenyl)-N-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 19510252
3-(4-chlorophenyl)-N-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 45030405
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030468
3-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513234
N-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 30000054

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride?
The IUPAC name of 3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride (CID 122182863) is 3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for 3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride is Cc1ccc(C)c(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)n[nH]2)c1.Cl.
What is the InChIKey of 3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride?
The InChIKey is JLOJYEOLPJYLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O.ClH/c1-11-3-4-12(2)15(9-11)23-18(26)17-10-16(24-25-17)13-5-7-14(8-6-13)22-19(20)21;/h3-10H,1-2H3,(H,23,26)(H,24,25)(H4,20,21,22);1H.
What are the key properties of 3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride?
3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride has a molecular weight of 384.87 g/mol, XLogP of 3.27, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 122182863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).