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

C27H21ClN4O7 — CID 10166082

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)cc1OC
InChIInChI=1S/C27H21ClN4O7/c1-35-21-9-15(18(28)10-22(21)36-2)27(34)30-13-3-5-19-16(7-13)25-17(11-37-19)24(26(29)33)31-32(25)14-4-6-20-23(8-14)39-12-38-20/h3-10H,11-12H2,1-2H3,(H2,29,33)(H,30,34)
InChIKeyFEPLNDDHOOICJE-UHFFFAOYSA-N
MW548.94 g/mol
LogP4.18
Rot. Bonds6

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

1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 10166082) has the molecular formula C27H21ClN4O7 and a molecular weight of 548.94 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID10166082
Molecular FormulaC27H21ClN4O7
Molecular Weight548.94 g/mol
Exact Mass548.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)cc1OC
InChIInChI=1S/C27H21ClN4O7/c1-35-21-9-15(18(28)10-22(21)36-2)27(34)30-13-3-5-19-16(7-13)25-17(11-37-19)24(26(29)33)31-32(25)14-4-6-20-23(8-14)39-12-38-20/h3-10H,11-12H2,1-2H3,(H2,29,33)(H,30,34)
InChIKeyFEPLNDDHOOICJE-UHFFFAOYSA-N
XLogP4.18
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.94
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 10166082) is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is FEPLNDDHOOICJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O7/c1-35-21-9-15(18(28)10-22(21)36-2)27(34)30-13-3-5-19-16(7-13)25-17(11-37-19)24(26(29)33)31-32(25)14-4-6-20-23(8-14)39-12-38-20/h3-10H,11-12H2,1-2H3,(H2,29,33)(H,30,34).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 548.94 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 10166082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).