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

C27H22N4O6 — CID 10228658

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)c1C
InChIInChI=1S/C27H22N4O6/c1-14-17(4-3-5-20(14)34-2)27(33)29-15-6-8-21-18(10-15)25-19(12-35-21)24(26(28)32)30-31(25)16-7-9-22-23(11-16)37-13-36-22/h3-11H,12-13H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyBIGDZJWVPGGOTG-UHFFFAOYSA-N
MW498.50 g/mol
LogP3.83
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-8-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 10228658) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID10228658
Molecular FormulaC27H22N4O6
Molecular Weight498.50 g/mol
Exact Mass498.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)c1C
InChIInChI=1S/C27H22N4O6/c1-14-17(4-3-5-20(14)34-2)27(33)29-15-6-8-21-18(10-15)25-19(12-35-21)24(26(28)32)30-31(25)16-7-9-22-23(11-16)37-13-36-22/h3-11H,12-13H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyBIGDZJWVPGGOTG-UHFFFAOYSA-N
XLogP3.83
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 53.83
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-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 10228658) is 1-(1,3-benzodioxol-5-yl)-8-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)c1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is BIGDZJWVPGGOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O6/c1-14-17(4-3-5-20(14)34-2)27(33)29-15-6-8-21-18(10-15)25-19(12-35-21)24(26(28)32)30-31(25)16-7-9-22-23(11-16)37-13-36-22/h3-11H,12-13H2,1-2H3,(H2,28,32)(H,29,33).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 498.50 g/mol, XLogP of 3.83, 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-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 10228658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).