4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one

C33H23N5O5 — CID 139216295

IUPAC4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C1=Nc2ccccc2NC(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C33H23N5O5/c39-32-23-10-4-7-13-29(23)43-33(40)30(32)28-18-27(34-25-11-5-6-12-26(25)35-28)24-19-37(21-8-2-1-3-9-21)36-31(24)20-14-16-22(17-15-20)38(41)42/h1-17,19,27,34,39H,18H2
InChIKeyFOELVZOQOHZJNE-UHFFFAOYSA-N
MW569.58 g/mol
LogP6.94
Rot. Bonds5

About 4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one

4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one (PubChem CID 139216295) has the molecular formula C33H23N5O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is 4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one
PubChem CID139216295
Molecular FormulaC33H23N5O5
Molecular Weight569.58 g/mol
Exact Mass569.17
IUPAC Name4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C1=Nc2ccccc2NC(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C33H23N5O5/c39-32-23-10-4-7-13-29(23)43-33(40)30(32)28-18-27(34-25-11-5-6-12-26(25)35-28)24-19-37(21-8-2-1-3-9-21)36-31(24)20-14-16-22(17-15-20)38(41)42/h1-17,19,27,34,39H,18H2
InChIKeyFOELVZOQOHZJNE-UHFFFAOYSA-N
XLogP6.94
TPSA135.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one (CID 139216295) is 4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one is O=c1oc2ccccc2c(O)c1C1=Nc2ccccc2NC(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one?
The InChIKey is FOELVZOQOHZJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N5O5/c39-32-23-10-4-7-13-29(23)43-33(40)30(32)28-18-27(34-25-11-5-6-12-26(25)35-28)24-19-37(21-8-2-1-3-9-21)36-31(24)20-14-16-22(17-15-20)38(41)42/h1-17,19,27,34,39H,18H2.
What are the key properties of 4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one?
4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one has a molecular weight of 569.58 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one is sourced from PubChem (CID 139216295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).