methyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate

C19H19N5O3S — CID 53165201

IUPACmethyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCCn2nc(-c3ccncc3)cc2C1
InChIInChI=1S/C19H19N5O3S/c1-27-18(25)17-15(5-10-28-17)21-19(26)23-8-2-9-24-14(12-23)11-16(22-24)13-3-6-20-7-4-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,21,26)
InChIKeyLTUZPFGJQJPXLD-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.23
Rot. Bonds3

About methyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate

methyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 53165201) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate
PubChem CID53165201
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Namemethyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCCn2nc(-c3ccncc3)cc2C1
InChIInChI=1S/C19H19N5O3S/c1-27-18(25)17-15(5-10-28-17)21-19(26)23-8-2-9-24-14(12-23)11-16(22-24)13-3-6-20-7-4-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,21,26)
InChIKeyLTUZPFGJQJPXLD-UHFFFAOYSA-N
XLogP3.23
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate (CID 53165201) is methyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)N1CCCn2nc(-c3ccncc3)cc2C1.
What is the InChIKey of methyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is LTUZPFGJQJPXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-27-18(25)17-15(5-10-28-17)21-19(26)23-8-2-9-24-14(12-23)11-16(22-24)13-3-6-20-7-4-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,21,26).
What are the key properties of methyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate?
methyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 53165201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).