methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate

C27H31N5O9 — CID 137025173

IUPACmethyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCCOc1cc(C(=O)NN=C(C)c2c(CC(=O)OC)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc(OCC)c1OCC
InChIInChI=1S/C27H31N5O9/c1-6-39-21-13-17(14-22(40-7-2)25(21)41-8-3)26(34)29-28-16(4)24-20(15-23(33)38-5)30-31(27(24)35)18-9-11-19(12-10-18)32(36)37/h9-14,30H,6-8,15H2,1-5H3,(H,29,34)
InChIKeyGNIVDFQHETUIBH-UHFFFAOYSA-N
MW569.57 g/mol
LogP3.14
Rot. Bonds13

About methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate

methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 137025173) has the molecular formula C27H31N5O9 and a molecular weight of 569.57 g/mol. Its IUPAC name is methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID137025173
Molecular FormulaC27H31N5O9
Molecular Weight569.57 g/mol
Exact Mass569.21
IUPAC Namemethyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCCOc1cc(C(=O)NN=C(C)c2c(CC(=O)OC)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc(OCC)c1OCC
InChIInChI=1S/C27H31N5O9/c1-6-39-21-13-17(14-22(40-7-2)25(21)41-8-3)26(34)29-28-16(4)24-20(15-23(33)38-5)30-31(27(24)35)18-9-11-19(12-10-18)32(36)37/h9-14,30H,6-8,15H2,1-5H3,(H,29,34)
InChIKeyGNIVDFQHETUIBH-UHFFFAOYSA-N
XLogP3.14
TPSA176.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 137025172
methyl 2-[4-[C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090469
methyl 2-[4-[N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090252
methyl 2-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090271
methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687941
methyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687959
methyl 2-[4-(N-tert-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728109
methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090280
methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135717706
methyl 2-[4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687837
methyl 2-[4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728154
methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687695

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 137025173) is methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate is CCOc1cc(C(=O)NN=C(C)c2c(CC(=O)OC)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc(OCC)c1OCC.
What is the InChIKey of methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is GNIVDFQHETUIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O9/c1-6-39-21-13-17(14-22(40-7-2)25(21)41-8-3)26(34)29-28-16(4)24-20(15-23(33)38-5)30-31(27(24)35)18-9-11-19(12-10-18)32(36)37/h9-14,30H,6-8,15H2,1-5H3,(H,29,34).
What are the key properties of methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 569.57 g/mol, XLogP of 3.14, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 137025173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).