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

C25H17ClN4O5 — CID 10299984

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C25H17ClN4O5/c26-18-4-2-1-3-15(18)25(32)28-13-5-7-19-16(9-13)23-17(11-33-19)22(24(27)31)29-30(23)14-6-8-20-21(10-14)35-12-34-20/h1-10H,11-12H2,(H2,27,31)(H,28,32)
InChIKeyKLFBQTHVIQFXQB-UHFFFAOYSA-N
MW488.89 g/mol
LogP4.16
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 10299984) has the molecular formula C25H17ClN4O5 and a molecular weight of 488.89 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID10299984
Molecular FormulaC25H17ClN4O5
Molecular Weight488.89 g/mol
Exact Mass488.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C25H17ClN4O5/c26-18-4-2-1-3-15(18)25(32)28-13-5-7-19-16(9-13)23-17(11-33-19)22(24(27)31)29-30(23)14-6-8-20-21(10-14)35-12-34-20/h1-10H,11-12H2,(H2,27,31)(H,28,32)
InChIKeyKLFBQTHVIQFXQB-UHFFFAOYSA-N
XLogP4.16
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.89
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 10299984) is 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc(NC(=O)c3ccccc3Cl)cc1-2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is KLFBQTHVIQFXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O5/c26-18-4-2-1-3-15(18)25(32)28-13-5-7-19-16(9-13)23-17(11-33-19)22(24(27)31)29-30(23)14-6-8-20-21(10-14)35-12-34-20/h1-10H,11-12H2,(H2,27,31)(H,28,32).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 488.89 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 10299984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).