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

C24H26N4O7 — CID 135687941

IUPACmethyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/NC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C24H26N4O7/c1-14(25-26-23(30)15-10-18(33-3)12-19(11-15)34-4)22-20(13-21(29)35-5)27-28(24(22)31)16-6-8-17(32-2)9-7-16/h6-12,27H,13H2,1-5H3,(H,26,30)/b25-14+
InChIKeyBJUMNSAIZMTFCF-AFUMVMLFSA-N
MW482.49 g/mol
LogP2.06
Rot. Bonds9

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

methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135687941) has the molecular formula C24H26N4O7 and a molecular weight of 482.49 g/mol. Its IUPAC name is methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID135687941
Molecular FormulaC24H26N4O7
Molecular Weight482.49 g/mol
Exact Mass482.18
IUPAC Namemethyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/NC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C24H26N4O7/c1-14(25-26-23(30)15-10-18(33-3)12-19(11-15)34-4)22-20(13-21(29)35-5)27-28(24(22)31)16-6-8-17(32-2)9-7-16/h6-12,27H,13H2,1-5H3,(H,26,30)/b25-14+
InChIKeyBJUMNSAIZMTFCF-AFUMVMLFSA-N
XLogP2.06
TPSA133.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.06
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-(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-[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-[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-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 136754798
methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728276
methyl 2-[2-(4-fluorophenyl)-4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135717704
N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide
CID 135728773
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-methoxyphenyl)-4-[C-methyl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687829

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 135687941) is methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/NC(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is BJUMNSAIZMTFCF-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H26N4O7/c1-14(25-26-23(30)15-10-18(33-3)12-19(11-15)34-4)22-20(13-21(29)35-5)27-28(24(22)31)16-6-8-17(32-2)9-7-16/h6-12,27H,13H2,1-5H3,(H,26,30)/b25-14+.
What are the key properties of methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 482.49 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135687941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).