1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C26H19ClN4O6S — CID 10120083

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCS(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)c1
InChIInChI=1S/C26H19ClN4O6S/c1-38(34)15-4-5-19(27)16(10-15)26(33)29-13-2-6-20-17(8-13)24-18(11-35-20)23(25(28)32)30-31(24)14-3-7-21-22(9-14)37-12-36-21/h2-10H,11-12H2,1H3,(H2,28,32)(H,29,33)
InChIKeyPPHCWFJSHTWQOC-UHFFFAOYSA-N
MW550.98 g/mol
LogP3.90
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide

1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 10120083) has the molecular formula C26H19ClN4O6S and a molecular weight of 550.98 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID10120083
Molecular FormulaC26H19ClN4O6S
Molecular Weight550.98 g/mol
Exact Mass550.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCS(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)c1
InChIInChI=1S/C26H19ClN4O6S/c1-38(34)15-4-5-19(27)16(10-15)26(33)29-13-2-6-20-17(8-13)24-18(11-35-20)23(25(28)32)30-31(24)14-3-7-21-22(9-14)37-12-36-21/h2-10H,11-12H2,1H3,(H2,28,32)(H,29,33)
InChIKeyPPHCWFJSHTWQOC-UHFFFAOYSA-N
XLogP3.90
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.98
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 10120083) is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is CS(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is PPHCWFJSHTWQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O6S/c1-38(34)15-4-5-19(27)16(10-15)26(33)29-13-2-6-20-17(8-13)24-18(11-35-20)23(25(28)32)30-31(24)14-3-7-21-22(9-14)37-12-36-21/h2-10H,11-12H2,1H3,(H2,28,32)(H,29,33).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 550.98 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 10120083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).