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

C25H16ClN5O7 — CID 10230348

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-nitrobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc1-2
InChIInChI=1S/C25H16ClN5O7/c26-18-4-2-14(31(34)35)8-15(18)25(33)28-12-1-5-19-16(7-12)23-17(10-36-19)22(24(27)32)29-30(23)13-3-6-20-21(9-13)38-11-37-20/h1-9H,10-11H2,(H2,27,32)(H,28,33)
InChIKeyUFAMKLZYUHEGIM-UHFFFAOYSA-N
MW533.88 g/mol
LogP4.07
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-nitrobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 10230348) has the molecular formula C25H16ClN5O7 and a molecular weight of 533.88 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-nitrobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-nitrobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID10230348
Molecular FormulaC25H16ClN5O7
Molecular Weight533.88 g/mol
Exact Mass533.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-nitrobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc1-2
InChIInChI=1S/C25H16ClN5O7/c26-18-4-2-14(31(34)35)8-15(18)25(33)28-12-1-5-19-16(7-12)23-17(10-36-19)22(24(27)32)29-30(23)13-3-6-20-21(9-13)38-11-37-20/h1-9H,10-11H2,(H2,27,32)(H,28,33)
InChIKeyUFAMKLZYUHEGIM-UHFFFAOYSA-N
XLogP4.07
TPSA160.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.88
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-nitrobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-nitrobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 10230348) is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-nitrobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-nitrobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-nitrobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc1-2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-nitrobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is UFAMKLZYUHEGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5O7/c26-18-4-2-14(31(34)35)8-15(18)25(33)28-12-1-5-19-16(7-12)23-17(10-36-19)22(24(27)32)29-30(23)13-3-6-20-21(9-13)38-11-37-20/h1-9H,10-11H2,(H2,27,32)(H,28,33).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-nitrobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-nitrobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 533.88 g/mol, XLogP of 4.07, 5 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-5-nitrobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 10230348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).