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

C26H19ClN4O6 — CID 10118767

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)c(Cl)c1
InChIInChI=1S/C26H19ClN4O6/c1-34-15-4-5-16(19(27)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)
InChIKeyWTSHBIJKXGICGC-UHFFFAOYSA-N
MW518.91 g/mol
LogP4.17
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 10118767) has the molecular formula C26H19ClN4O6 and a molecular weight of 518.91 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID10118767
Molecular FormulaC26H19ClN4O6
Molecular Weight518.91 g/mol
Exact Mass518.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)c(Cl)c1
InChIInChI=1S/C26H19ClN4O6/c1-34-15-4-5-16(19(27)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)
InChIKeyWTSHBIJKXGICGC-UHFFFAOYSA-N
XLogP4.17
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.91
LogP ≤ 54.17
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-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 10118767) is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)c(Cl)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is WTSHBIJKXGICGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O6/c1-34-15-4-5-16(19(27)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-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 518.91 g/mol, XLogP of 4.17, 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-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 10118767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).