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

C25H18ClN5O5 — CID 10228992

IUPAC8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc(NC(=O)c3cc(N)ccc3Cl)cc1-2
InChIInChI=1S/C25H18ClN5O5/c26-18-4-1-12(27)7-15(18)25(33)29-13-2-5-19-16(8-13)23-17(10-34-19)22(24(28)32)30-31(23)14-3-6-20-21(9-14)36-11-35-20/h1-9H,10-11,27H2,(H2,28,32)(H,29,33)
InChIKeyJYHMPGWGTFAQQA-UHFFFAOYSA-N
MW503.90 g/mol
LogP3.75
Rot. Bonds4

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

8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 10228992) has the molecular formula C25H18ClN5O5 and a molecular weight of 503.90 g/mol. Its IUPAC name is 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID10228992
Molecular FormulaC25H18ClN5O5
Molecular Weight503.90 g/mol
Exact Mass503.10
IUPAC Name8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc(NC(=O)c3cc(N)ccc3Cl)cc1-2
InChIInChI=1S/C25H18ClN5O5/c26-18-4-1-12(27)7-15(18)25(33)29-13-2-5-19-16(8-13)23-17(10-34-19)22(24(28)32)30-31(23)14-3-6-20-21(9-14)36-11-35-20/h1-9H,10-11,27H2,(H2,28,32)(H,29,33)
InChIKeyJYHMPGWGTFAQQA-UHFFFAOYSA-N
XLogP3.75
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.90
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 10228992) is 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide is NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc(NC(=O)c3cc(N)ccc3Cl)cc1-2.
What is the InChIKey of 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is JYHMPGWGTFAQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O5/c26-18-4-1-12(27)7-15(18)25(33)29-13-2-5-19-16(8-13)23-17(10-34-19)22(24(28)32)30-31(23)14-3-6-20-21(9-14)36-11-35-20/h1-9H,10-11,27H2,(H2,28,32)(H,29,33).
What are the key properties of 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 503.90 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 10228992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).