(E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile

C21H23N7O — CID 166880492

IUPAC(E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile
SMILESCc1ncc(-c2nn(C)c3cc(C(=O)N4CCCCCC4)ncc23)n1/C=C/C#N
InChIInChI=1S/C21H23N7O/c1-15-23-14-19(28(15)11-7-8-22)20-16-13-24-17(12-18(16)26(2)25-20)21(29)27-9-5-3-4-6-10-27/h7,11-14H,3-6,9-10H2,1-2H3/b11-7+
InChIKeyPCURPUALNZZKJJ-YRNVUSSQSA-N
MW389.46 g/mol
LogP3.15
Rot. Bonds3

About (E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile

(E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile (PubChem CID 166880492) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is (E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile
PubChem CID166880492
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name(E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile
SMILESCc1ncc(-c2nn(C)c3cc(C(=O)N4CCCCCC4)ncc23)n1/C=C/C#N
InChIInChI=1S/C21H23N7O/c1-15-23-14-19(28(15)11-7-8-22)20-16-13-24-17(12-18(16)26(2)25-20)21(29)27-9-5-3-4-6-10-27/h7,11-14H,3-6,9-10H2,1-2H3/b11-7+
InChIKeyPCURPUALNZZKJJ-YRNVUSSQSA-N
XLogP3.15
TPSA92.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-(2-methylsulfonylethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 151436657
azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 166880501
azepan-1-yl-[3-[6-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]-1-(1,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 175538945
ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 142369498
azepan-1-yl-[3-(6-cyclopropylimidazo[1,2-a]pyridin-3-yl)-1-(1,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 175538990
(1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 19577577
(5-methylpyrazin-2-yl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 30547276
azepan-1-yl-(3-bromo-2H-pyrazolo[4,3-c]pyridin-6-yl)methanone
CID 162493670
5-(pyrrolidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 117213082
(9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone
CID 56651698
azepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone
CID 136611770
(1-methylimidazol-4-yl)-pyrrolidin-1-ylmethanone
CID 20703282

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile (CID 166880492) is (E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile is Cc1ncc(-c2nn(C)c3cc(C(=O)N4CCCCCC4)ncc23)n1/C=C/C#N.
What is the InChIKey of (E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile?
The InChIKey is PCURPUALNZZKJJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H23N7O/c1-15-23-14-19(28(15)11-7-8-22)20-16-13-24-17(12-18(16)26(2)25-20)21(29)27-9-5-3-4-6-10-27/h7,11-14H,3-6,9-10H2,1-2H3/b11-7+.
What are the key properties of (E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile?
(E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile has a molecular weight of 389.46 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[6-(azepane-1-carbonyl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2-methylimidazol-1-yl]prop-2-enenitrile is sourced from PubChem (CID 166880492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).