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

C27H31FN4O7 — CID 137025172

IUPACmethyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCCOc1cc(C(=O)NN=C(C)c2c(CC(=O)OC)[nH]n(-c3ccc(F)cc3)c2=O)cc(OCC)c1OCC
InChIInChI=1S/C27H31FN4O7/c1-6-37-21-13-17(14-22(38-7-2)25(21)39-8-3)26(34)30-29-16(4)24-20(15-23(33)36-5)31-32(27(24)35)19-11-9-18(28)10-12-19/h9-14,31H,6-8,15H2,1-5H3,(H,30,34)
InChIKeyPVGKVDBSWBOVMW-UHFFFAOYSA-N
MW542.56 g/mol
LogP3.37
Rot. Bonds12

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

methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 137025172) has the molecular formula C27H31FN4O7 and a molecular weight of 542.56 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID137025172
Molecular FormulaC27H31FN4O7
Molecular Weight542.56 g/mol
Exact Mass542.22
IUPAC Namemethyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCCOc1cc(C(=O)NN=C(C)c2c(CC(=O)OC)[nH]n(-c3ccc(F)cc3)c2=O)cc(OCC)c1OCC
InChIInChI=1S/C27H31FN4O7/c1-6-37-21-13-17(14-22(38-7-2)25(21)39-8-3)26(34)30-29-16(4)24-20(15-23(33)36-5)31-32(27(24)35)19-11-9-18(28)10-12-19/h9-14,31H,6-8,15H2,1-5H3,(H,30,34)
InChIKeyPVGKVDBSWBOVMW-UHFFFAOYSA-N
XLogP3.37
TPSA133.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137025173
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-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090280
N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide
CID 135727908
methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135717809
methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135624762
methyl 2-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728112
methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728277
methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728155
methyl 2-[4-[N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 137078003
methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135414954
methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135414929

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (CID 137025172) is methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is CCOc1cc(C(=O)NN=C(C)c2c(CC(=O)OC)[nH]n(-c3ccc(F)cc3)c2=O)cc(OCC)c1OCC.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is PVGKVDBSWBOVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O7/c1-6-37-21-13-17(14-22(38-7-2)25(21)39-8-3)26(34)30-29-16(4)24-20(15-23(33)36-5)31-32(27(24)35)19-11-9-18(28)10-12-19/h9-14,31H,6-8,15H2,1-5H3,(H,30,34).
What are the key properties of methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 542.56 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 137025172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).