N-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide

C15H17N7O — CID 90713770

IUPACN-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide
SMILESCC(c1ccc2ncn(C)c2c1)n1cc(C(=O)N=C(N)N)cn1
InChIInChI=1S/C15H17N7O/c1-9(10-3-4-12-13(5-10)21(2)8-18-12)22-7-11(6-19-22)14(23)20-15(16)17/h3-9H,1-2H3,(H4,16,17,20,23)
InChIKeyKZEHXYULJCPAKO-UHFFFAOYSA-N
MW311.35 g/mol
LogP0.79
Rot. Bonds3

About N-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide

N-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 90713770) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide
PubChem CID90713770
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC NameN-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide
SMILESCC(c1ccc2ncn(C)c2c1)n1cc(C(=O)N=C(N)N)cn1
InChIInChI=1S/C15H17N7O/c1-9(10-3-4-12-13(5-10)21(2)8-18-12)22-7-11(6-19-22)14(23)20-15(16)17/h3-9H,1-2H3,(H4,16,17,20,23)
InChIKeyKZEHXYULJCPAKO-UHFFFAOYSA-N
XLogP0.79
TPSA117.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide (CID 90713770) is N-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide is CC(c1ccc2ncn(C)c2c1)n1cc(C(=O)N=C(N)N)cn1.
What is the InChIKey of N-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is KZEHXYULJCPAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O/c1-9(10-3-4-12-13(5-10)21(2)8-18-12)22-7-11(6-19-22)14(23)20-15(16)17/h3-9H,1-2H3,(H4,16,17,20,23).
What are the key properties of N-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide?
N-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 311.35 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-[1-(3-methylbenzimidazol-5-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90713770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).