ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

C20H20N4O3S — CID 58465597

IUPACethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CCCN(C(=O)c1ccc(-c3ccccn3)s1)C2
InChIInChI=1S/C20H20N4O3S/c1-2-27-20(26)16-12-14-13-23(10-5-11-24(14)22-16)19(25)18-8-7-17(28-18)15-6-3-4-9-21-15/h3-4,6-9,12H,2,5,10-11,13H2,1H3
InChIKeyCZHHTVQFHVXDHN-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.23
Rot. Bonds4

About ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 58465597) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
PubChem CID58465597
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Nameethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CCCN(C(=O)c1ccc(-c3ccccn3)s1)C2
InChIInChI=1S/C20H20N4O3S/c1-2-27-20(26)16-12-14-13-23(10-5-11-24(14)22-16)19(25)18-8-7-17(28-18)15-6-3-4-9-21-15/h3-4,6-9,12H,2,5,10-11,13H2,1H3
InChIKeyCZHHTVQFHVXDHN-UHFFFAOYSA-N
XLogP3.23
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The IUPAC name of ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 58465597) is ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is CCOC(=O)c1cc2n(n1)CCCN(C(=O)c1ccc(-c3ccccn3)s1)C2.
What is the InChIKey of ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The InChIKey is CZHHTVQFHVXDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-2-27-20(26)16-12-14-13-23(10-5-11-24(14)22-16)19(25)18-8-7-17(28-18)15-6-3-4-9-21-15/h3-4,6-9,12H,2,5,10-11,13H2,1H3.
What are the key properties of ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 58465597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).