methyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate

C20H20N4O4S — CID 53165252

IUPACmethyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCn2nc(-c3cccnc3)cc2C1
InChIInChI=1S/C20H20N4O4S/c1-28-20(25)17-7-2-3-8-19(17)29(26,27)23-10-5-11-24-16(14-23)12-18(22-24)15-6-4-9-21-13-15/h2-4,6-9,12-13H,5,10-11,14H2,1H3
InChIKeyDQQDFJFSXNCFGM-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.33
Rot. Bonds4

About methyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate

methyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate (PubChem CID 53165252) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate
PubChem CID53165252
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Namemethyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCn2nc(-c3cccnc3)cc2C1
InChIInChI=1S/C20H20N4O4S/c1-28-20(25)17-7-2-3-8-19(17)29(26,27)23-10-5-11-24-16(14-23)12-18(22-24)15-6-4-9-21-13-15/h2-4,6-9,12-13H,5,10-11,14H2,1H3
InChIKeyDQQDFJFSXNCFGM-UHFFFAOYSA-N
XLogP2.33
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate?
The IUPAC name of methyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate (CID 53165252) is methyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate.
What is the SMILES notation for methyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate?
The canonical SMILES for methyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCCn2nc(-c3cccnc3)cc2C1.
What is the InChIKey of methyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate?
The InChIKey is DQQDFJFSXNCFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-28-20(25)17-7-2-3-8-19(17)29(26,27)23-10-5-11-24-16(14-23)12-18(22-24)15-6-4-9-21-13-15/h2-4,6-9,12-13H,5,10-11,14H2,1H3.
What are the key properties of methyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate?
methyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate has a molecular weight of 412.47 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)sulfonyl]benzoate is sourced from PubChem (CID 53165252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).