methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate

C21H28N4O4 — CID 135643682

IUPACmethyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/CCCN1CCOCC1
InChIInChI=1S/C21H28N4O4/c1-16(22-9-6-10-24-11-13-29-14-12-24)20-18(15-19(26)28-2)23-25(21(20)27)17-7-4-3-5-8-17/h3-5,7-8,23H,6,9-15H2,1-2H3/b22-16+
InChIKeyZZZCNFYKCQCWRB-CJLVFECKSA-N
MW400.48 g/mol
LogP1.41
Rot. Bonds8

About methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate

methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (PubChem CID 135643682) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
PubChem CID135643682
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namemethyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/CCCN1CCOCC1
InChIInChI=1S/C21H28N4O4/c1-16(22-9-6-10-24-11-13-29-14-12-24)20-18(15-19(26)28-2)23-25(21(20)27)17-7-4-3-5-8-17/h3-5,7-8,23H,6,9-15H2,1-2H3/b22-16+
InChIKeyZZZCNFYKCQCWRB-CJLVFECKSA-N
XLogP1.41
TPSA88.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135727887
4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135415018
methyl 2-[4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135414952
methyl 2-[4-[N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 137078003
methyl 2-[4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728154
4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135414902
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-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135688006
methyl 2-[4-(N-tert-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728109
methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728277
4-(N-butyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728374
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135414944

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (CID 135643682) is methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/CCCN1CCOCC1.
What is the InChIKey of methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The InChIKey is ZZZCNFYKCQCWRB-CJLVFECKSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-16(22-9-6-10-24-11-13-29-14-12-24)20-18(15-19(26)28-2)23-25(21(20)27)17-7-4-3-5-8-17/h3-5,7-8,23H,6,9-15H2,1-2H3/b22-16+.
What are the key properties of methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate has a molecular weight of 400.48 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135643682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).