7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one

C23H19N5O6 — CID 44513346

IUPAC7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19N5O6/c1-13-10-22(30)34-20-11-18(8-9-19(13)20)33-12-21(29)27-15(3)23(14(2)26-27)25-24-16-4-6-17(7-5-16)28(31)32/h4-11H,12H2,1-3H3/b25-24+
InChIKeyJRCXYUHSRMDRBG-OCOZRVBESA-N
MW461.43 g/mol
LogP4.96
Rot. Bonds6

About 7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one

7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 44513346) has the molecular formula C23H19N5O6 and a molecular weight of 461.43 g/mol. Its IUPAC name is 7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID44513346
Molecular FormulaC23H19N5O6
Molecular Weight461.43 g/mol
Exact Mass461.13
IUPAC Name7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19N5O6/c1-13-10-22(30)34-20-11-18(8-9-19(13)20)33-12-21(29)27-15(3)23(14(2)26-27)25-24-16-4-6-17(7-5-16)28(31)32/h4-11H,12H2,1-3H3/b25-24+
InChIKeyJRCXYUHSRMDRBG-OCOZRVBESA-N
XLogP4.96
TPSA142.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one (CID 44513346) is 7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one is Cc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is JRCXYUHSRMDRBG-OCOZRVBESA-N. The full InChI is InChI=1S/C23H19N5O6/c1-13-10-22(30)34-20-11-18(8-9-19(13)20)33-12-21(29)27-15(3)23(14(2)26-27)25-24-16-4-6-17(7-5-16)28(31)32/h4-11H,12H2,1-3H3/b25-24+.
What are the key properties of 7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 461.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3,5-dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 44513346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).