methyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate

C16H17N3O2 — CID 12883499

IUPACmethyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate
SMILESC=CC/N=C(\c1ccccc1)n1nc(C(=O)OC)cc1C
InChIInChI=1S/C16H17N3O2/c1-4-10-17-15(13-8-6-5-7-9-13)19-12(2)11-14(18-19)16(20)21-3/h4-9,11H,1,10H2,2-3H3/b17-15+
InChIKeyCREMPTLDLOUWNW-BMRADRMJSA-N
MW283.33 g/mol
LogP2.46
Rot. Bonds4

About methyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate

methyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate (PubChem CID 12883499) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate
PubChem CID12883499
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Namemethyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate
SMILESC=CC/N=C(\c1ccccc1)n1nc(C(=O)OC)cc1C
InChIInChI=1S/C16H17N3O2/c1-4-10-17-15(13-8-6-5-7-9-13)19-12(2)11-14(18-19)16(20)21-3/h4-9,11H,1,10H2,2-3H3/b17-15+
InChIKeyCREMPTLDLOUWNW-BMRADRMJSA-N
XLogP2.46
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
CID 2389332
1H-Pyrazole-3-carboxylic acid, 4-acetyl-5-methyl-1-phenyl-, ethyl ester
CID 830638
ethyl 4-acetyl-5-methyl-1-(4-methylphenyl)-1H-pyrazole-3-carboxylate
CID 1237112
Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-
CID 121029
Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 4166529
Ethyl 1-benzyl-3-p-tolyl-1H-pyrazole-5-carboxylate
CID 15990984
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate
CID 52920576
[(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate
CID 52920577
methyl 5-(4-fluorophenyl)-1-phenyl-1H-pyrazole-3-carboxylate
CID 748159
Methyl 1-(N-cyclohexylbenzimidoyl)-5-methyl-3-pyrazolecarboxylate
CID 161917
1-(N-(4-Methoxyphenyl)benzimidoyl)-5-methyl-3-pyrazolecarboxylate
CID 161918

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate (CID 12883499) is methyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate is C=CC/N=C(\c1ccccc1)n1nc(C(=O)OC)cc1C.
What is the InChIKey of methyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate?
The InChIKey is CREMPTLDLOUWNW-BMRADRMJSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-4-10-17-15(13-8-6-5-7-9-13)19-12(2)11-14(18-19)16(20)21-3/h4-9,11H,1,10H2,2-3H3/b17-15+.
What are the key properties of methyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate?
methyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate is sourced from PubChem (CID 12883499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).