methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate

C22H22N4O5 — CID 137090280

IUPACmethyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=NNC(=O)c1ccccc1
InChIInChI=1S/C22H22N4O5/c1-14(23-24-21(28)15-7-5-4-6-8-15)20-18(13-19(27)31-3)25-26(22(20)29)16-9-11-17(30-2)12-10-16/h4-12,25H,13H2,1-3H3,(H,24,28)
InChIKeySEALJXOFSGQOEU-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.04
Rot. Bonds7

About methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate

methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 137090280) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID137090280
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Namemethyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=NNC(=O)c1ccccc1
InChIInChI=1S/C22H22N4O5/c1-14(23-24-21(28)15-7-5-4-6-8-15)20-18(13-19(27)31-3)25-26(22(20)29)16-9-11-17(30-2)12-10-16/h4-12,25H,13H2,1-3H3,(H,24,28)
InChIKeySEALJXOFSGQOEU-UHFFFAOYSA-N
XLogP2.04
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(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-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 136754798
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-[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-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 137025172
methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728155
methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135688006
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-[2-(4-fluorophenyl)-4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135717704
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728214
N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide
CID 135727908
methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 137090280) is methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=NNC(=O)c1ccccc1.
What is the InChIKey of methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is SEALJXOFSGQOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-14(23-24-21(28)15-7-5-4-6-8-15)20-18(13-19(27)31-3)25-26(22(20)29)16-9-11-17(30-2)12-10-16/h4-12,25H,13H2,1-3H3,(H,24,28).
What are the key properties of methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 422.44 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 137090280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).