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

C19H21ClN6O3 — CID 122182849

IUPAC3-[4-(diaminomethylideneamino)phenyl]-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide;hydrochloride
SMILESCOc1ccc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)n[nH]2)c(OC)c1.Cl
InChIInChI=1S/C19H20N6O3.ClH/c1-27-13-7-8-14(17(9-13)28-2)23-18(26)16-10-15(24-25-16)11-3-5-12(6-4-11)22-19(20)21;/h3-10H,1-2H3,(H,23,26)(H,24,25)(H4,20,21,22);1H
InChIKeyMTVBKSBKALSPDR-UHFFFAOYSA-N
MW416.87 g/mol
LogP2.67
Rot. Bonds6

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

3-[4-(diaminomethylideneamino)phenyl]-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide;hydrochloride (PubChem CID 122182849) has the molecular formula C19H21ClN6O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is 3-[4-(diaminomethylideneamino)phenyl]-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[4-(diaminomethylideneamino)phenyl]-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide;hydrochloride
PubChem CID122182849
Molecular FormulaC19H21ClN6O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC Name3-[4-(diaminomethylideneamino)phenyl]-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide;hydrochloride
SMILESCOc1ccc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)n[nH]2)c(OC)c1.Cl
InChIInChI=1S/C19H20N6O3.ClH/c1-27-13-7-8-14(17(9-13)28-2)23-18(26)16-10-15(24-25-16)11-3-5-12(6-4-11)22-19(20)21;/h3-10H,1-2H3,(H,23,26)(H,24,25)(H4,20,21,22);1H
InChIKeyMTVBKSBKALSPDR-UHFFFAOYSA-N
XLogP2.67
TPSA140.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 30000054
3-[4-(diaminomethylideneamino)phenyl]-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 122182863
3-(3-chlorophenyl)-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46920150
3-(4-bromophenyl)-N-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 24531993
N-(2,4-dimethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 2039755
N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46920353
3-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46856755
N-(4-acetamido-3-methoxyphenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 87019112
N-(2,4-dimethoxyphenyl)-4-fluorobenzamide
CID 2832276
N-(2-fluoro-5-methylphenyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508782
3-amino-N-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807152
N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 26069017

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diaminomethylideneamino)phenyl]-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide;hydrochloride?
The IUPAC name of 3-[4-(diaminomethylideneamino)phenyl]-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide;hydrochloride (CID 122182849) is 3-[4-(diaminomethylideneamino)phenyl]-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 3-[4-(diaminomethylideneamino)phenyl]-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for 3-[4-(diaminomethylideneamino)phenyl]-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide;hydrochloride is COc1ccc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)n[nH]2)c(OC)c1.Cl.
What is the InChIKey of 3-[4-(diaminomethylideneamino)phenyl]-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide;hydrochloride?
The InChIKey is MTVBKSBKALSPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3.ClH/c1-27-13-7-8-14(17(9-13)28-2)23-18(26)16-10-15(24-25-16)11-3-5-12(6-4-11)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-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide;hydrochloride?
3-[4-(diaminomethylideneamino)phenyl]-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide;hydrochloride has a molecular weight of 416.87 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diaminomethylideneamino)phenyl]-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 122182849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).