3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione

C27H18N4O3 — CID 155923430

IUPAC3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione
SMILESO=C1C=C(c2cn(-c3ccccc3)nc2-c2ccccc2)NNc2c1c(=O)oc1ccccc21
InChIInChI=1S/C27H18N4O3/c32-22-15-21(28-29-26-19-13-7-8-14-23(19)34-27(33)24(22)26)20-16-31(18-11-5-2-6-12-18)30-25(20)17-9-3-1-4-10-17/h1-16,28-29H
InChIKeyUEOWJYSLBCZCHY-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.80
Rot. Bonds3

About 3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione

3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione (PubChem CID 155923430) has the molecular formula C27H18N4O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione.

Molecular Properties

Compound Name3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione
PubChem CID155923430
Molecular FormulaC27H18N4O3
Molecular Weight446.47 g/mol
Exact Mass446.14
IUPAC Name3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione
SMILESO=C1C=C(c2cn(-c3ccccc3)nc2-c2ccccc2)NNc2c1c(=O)oc1ccccc21
InChIInChI=1S/C27H18N4O3/c32-22-15-21(28-29-26-19-13-7-8-14-23(19)34-27(33)24(22)26)20-16-31(18-11-5-2-6-12-18)30-25(20)17-9-3-1-4-10-17/h1-16,28-29H
InChIKeyUEOWJYSLBCZCHY-UHFFFAOYSA-N
XLogP4.80
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium
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CID 617040
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4-(dimethylamino)-3-phenylchromen-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione?
The IUPAC name of 3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione (CID 155923430) is 3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione.
What is the SMILES notation for 3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione?
The canonical SMILES for 3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione is O=C1C=C(c2cn(-c3ccccc3)nc2-c2ccccc2)NNc2c1c(=O)oc1ccccc21.
What is the InChIKey of 3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione?
The InChIKey is UEOWJYSLBCZCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O3/c32-22-15-21(28-29-26-19-13-7-8-14-23(19)34-27(33)24(22)26)20-16-31(18-11-5-2-6-12-18)30-25(20)17-9-3-1-4-10-17/h1-16,28-29H.
What are the key properties of 3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione?
3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione has a molecular weight of 446.47 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diphenylpyrazol-4-yl)-1,2-dihydrochromeno[4,3-c]diazepine-5,6-dione is sourced from PubChem (CID 155923430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).