5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide

C20H20N6O2 — CID 154569925

IUPAC5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)c1cnc(C(N)=O)cn1)CC2
InChIInChI=1S/C20H20N6O2/c1-25-17-8-10-26(20(28)16-12-22-15(11-23-16)19(21)27)9-7-14(17)18(24-25)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H2,21,27)
InChIKeyBMFZCHJOGUHDPL-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.22
Rot. Bonds3

About 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide

5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide (PubChem CID 154569925) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide
PubChem CID154569925
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)c1cnc(C(N)=O)cn1)CC2
InChIInChI=1S/C20H20N6O2/c1-25-17-8-10-26(20(28)16-12-22-15(11-23-16)19(21)27)9-7-14(17)18(24-25)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H2,21,27)
InChIKeyBMFZCHJOGUHDPL-UHFFFAOYSA-N
XLogP1.22
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide?
The IUPAC name of 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide (CID 154569925) is 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide.
What is the SMILES notation for 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide?
The canonical SMILES for 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide is Cn1nc(-c2ccccc2)c2c1CCN(C(=O)c1cnc(C(N)=O)cn1)CC2.
What is the InChIKey of 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide?
The InChIKey is BMFZCHJOGUHDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-25-17-8-10-26(20(28)16-12-22-15(11-23-16)19(21)27)9-7-14(17)18(24-25)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H2,21,27).
What are the key properties of 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide?
5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide is sourced from PubChem (CID 154569925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).