7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C20H10ClN7O4S — CID 24742133

IUPAC7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESN#Cc1cnc2sc(C(=O)Nc3ccn[nH]3)c3c2c1N(c1c(Cl)ccc2c1OCO2)C(=O)N3
InChIInChI=1S/C20H10ClN7O4S/c21-9-1-2-10-16(32-7-31-10)15(9)28-14-8(5-22)6-23-19-12(14)13(26-20(28)30)17(33-19)18(29)25-11-3-4-24-27-11/h1-4,6H,7H2,(H,26,30)(H2,24,25,27,29)
InChIKeyMHEBBSZWBHKCCD-UHFFFAOYSA-N
MW479.87 g/mol
LogP4.21
Rot. Bonds3

About 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 24742133) has the molecular formula C20H10ClN7O4S and a molecular weight of 479.87 g/mol. Its IUPAC name is 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID24742133
Molecular FormulaC20H10ClN7O4S
Molecular Weight479.87 g/mol
Exact Mass479.02
IUPAC Name7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESN#Cc1cnc2sc(C(=O)Nc3ccn[nH]3)c3c2c1N(c1c(Cl)ccc2c1OCO2)C(=O)N3
InChIInChI=1S/C20H10ClN7O4S/c21-9-1-2-10-16(32-7-31-10)15(9)28-14-8(5-22)6-23-19-12(14)13(26-20(28)30)17(33-19)18(29)25-11-3-4-24-27-11/h1-4,6H,7H2,(H,26,30)(H2,24,25,27,29)
InChIKeyMHEBBSZWBHKCCD-UHFFFAOYSA-N
XLogP4.21
TPSA145.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.87
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 24742133) is 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is N#Cc1cnc2sc(C(=O)Nc3ccn[nH]3)c3c2c1N(c1c(Cl)ccc2c1OCO2)C(=O)N3.
What is the InChIKey of 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is MHEBBSZWBHKCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClN7O4S/c21-9-1-2-10-16(32-7-31-10)15(9)28-14-8(5-22)6-23-19-12(14)13(26-20(28)30)17(33-19)18(29)25-11-3-4-24-27-11/h1-4,6H,7H2,(H,26,30)(H2,24,25,27,29).
What are the key properties of 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 479.87 g/mol, XLogP of 4.21, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-(1H-pyrazol-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 24742133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).