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

C23H21N5O7 — CID 3792953

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-nitrobenzoate
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N5O7/c1-11-18(21(29)26-24-11)20(19-12(2)25-27-22(19)30)13-7-8-16(17(10-13)34-3)35-23(31)14-5-4-6-15(9-14)28(32)33/h4-10,20H,1-3H3,(H2,24,26,29)(H2,25,27,30)
InChIKeyBOURSPPWKPZKLP-UHFFFAOYSA-N
MW479.45 g/mol
LogP2.65
Rot. Bonds7

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

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-nitrobenzoate (PubChem CID 3792953) has the molecular formula C23H21N5O7 and a molecular weight of 479.45 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-nitrobenzoate
PubChem CID3792953
Molecular FormulaC23H21N5O7
Molecular Weight479.45 g/mol
Exact Mass479.14
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-nitrobenzoate
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N5O7/c1-11-18(21(29)26-24-11)20(19-12(2)25-27-22(19)30)13-7-8-16(17(10-13)34-3)35-23(31)14-5-4-6-15(9-14)28(32)33/h4-10,20H,1-3H3,(H2,24,26,29)(H2,25,27,30)
InChIKeyBOURSPPWKPZKLP-UHFFFAOYSA-N
XLogP2.65
TPSA175.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 52.65
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

4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-ethoxyphenyl 3-nitrobenzoate
CID 2921851
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6872491
4,4'-({3-ethoxy-4-[(4-nitrobenzyl)oxy]phenyl}methylene)bis(3-methyl-1H-pyrazol-5-ol)
CID 2912530
4-[[3-Methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 2913459
Methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate
CID 3907079
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 2-fluorobenzoate
CID 2914381
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 3-methylbenzoate
CID 2916403
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 4-methoxybenzoate
CID 3915722
N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 90643720
(2-Methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate
CID 142526416
2-Methoxy-4-(3-oxo-3-phenylprop-1-en-1-yl)phenyl 3-nitrobenzoate
CID 2905932
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818

Frequently Asked Questions

What is the IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-nitrobenzoate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-nitrobenzoate (CID 3792953) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-nitrobenzoate is COc1cc(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-methoxyphenyl] 3-nitrobenzoate?
The InChIKey is BOURSPPWKPZKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O7/c1-11-18(21(29)26-24-11)20(19-12(2)25-27-22(19)30)13-7-8-16(17(10-13)34-3)35-23(31)14-5-4-6-15(9-14)28(32)33/h4-10,20H,1-3H3,(H2,24,26,29)(H2,25,27,30).
What are the key properties of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-nitrobenzoate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-nitrobenzoate has a molecular weight of 479.45 g/mol, XLogP of 2.65, 7 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-methoxyphenyl] 3-nitrobenzoate is sourced from PubChem (CID 3792953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).