5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide

C17H16N6O — CID 118753173

IUPAC5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide
SMILES[2H]c1ccc2c(-n3ncc(C(=O)N=C(N)N)c3C3CC3)cccc2n1
InChIInChI=1S/C17H16N6O/c18-17(19)22-16(24)12-9-21-23(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-20-13/h1-5,8-10H,6-7H2,(H4,18,19,22,24)/i8D
InChIKeyGDXBRVCQGGKXJY-BNEYPBHNSA-N
MW321.36 g/mol
LogP1.71
Rot. Bonds3

About 5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide

5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide (PubChem CID 118753173) has the molecular formula C17H16N6O and a molecular weight of 321.36 g/mol. Its IUPAC name is 5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide
PubChem CID118753173
Molecular FormulaC17H16N6O
Molecular Weight321.36 g/mol
Exact Mass321.14
IUPAC Name5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide
SMILES[2H]c1ccc2c(-n3ncc(C(=O)N=C(N)N)c3C3CC3)cccc2n1
InChIInChI=1S/C17H16N6O/c18-17(19)22-16(24)12-9-21-23(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-20-13/h1-5,8-10H,6-7H2,(H4,18,19,22,24)/i8D
InChIKeyGDXBRVCQGGKXJY-BNEYPBHNSA-N
XLogP1.71
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

CID 6433110
CID 6433110
CID 11962997
CID 11962997
CID 10336075
CID 10336075
CID 22267755
CID 22267755
CID 46873747
CID 46873747
CID 46907179
CID 46907179
CID 73670975
CID 73670975
CID 76313927
CID 76313927
CID 86342082
CID 86342082
CID 86342110
CID 86342110
CID 86342111
CID 86342111
CID 86342112
CID 86342112

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide (CID 118753173) is 5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide is [2H]c1ccc2c(-n3ncc(C(=O)N=C(N)N)c3C3CC3)cccc2n1.
What is the InChIKey of 5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide?
The InChIKey is GDXBRVCQGGKXJY-BNEYPBHNSA-N. The full InChI is InChI=1S/C17H16N6O/c18-17(19)22-16(24)12-9-21-23(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-20-13/h1-5,8-10H,6-7H2,(H4,18,19,22,24)/i8D.
What are the key properties of 5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide?
5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide has a molecular weight of 321.36 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(2-deuterioquinolin-5-yl)-N-(diaminomethylidene)pyrazole-4-carboxamide is sourced from PubChem (CID 118753173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).