[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate

C24H23N5O7 — CID 2921851

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23N5O7/c1-4-35-18-11-14(8-9-17(18)36-24(32)15-6-5-7-16(10-15)29(33)34)21(19-12(2)25-27-22(19)30)20-13(3)26-28-23(20)31/h5-11,21H,4H2,1-3H3,(H2,25,27,30)(H2,26,28,31)
InChIKeyWZNKOZJKEWWTHY-UHFFFAOYSA-N
MW493.48 g/mol
LogP3.04
Rot. Bonds8

About [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate (PubChem CID 2921851) has the molecular formula C24H23N5O7 and a molecular weight of 493.48 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate
PubChem CID2921851
Molecular FormulaC24H23N5O7
Molecular Weight493.48 g/mol
Exact Mass493.16
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23N5O7/c1-4-35-18-11-14(8-9-17(18)36-24(32)15-6-5-7-16(10-15)29(33)34)21(19-12(2)25-27-22(19)30)20-13(3)26-28-23(20)31/h5-11,21H,4H2,1-3H3,(H2,25,27,30)(H2,26,28,31)
InChIKeyWZNKOZJKEWWTHY-UHFFFAOYSA-N
XLogP3.04
TPSA175.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 91962746
[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate
CID 7028801
5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one
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Frequently Asked Questions

What is the IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate (CID 2921851) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate is CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate?
The InChIKey is WZNKOZJKEWWTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O7/c1-4-35-18-11-14(8-9-17(18)36-24(32)15-6-5-7-16(10-15)29(33)34)21(19-12(2)25-27-22(19)30)20-13(3)26-28-23(20)31/h5-11,21H,4H2,1-3H3,(H2,25,27,30)(H2,26,28,31).
What are the key properties of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate has a molecular weight of 493.48 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate is sourced from PubChem (CID 2921851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).