methyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate

C14H15N3O2 — CID 12883482

IUPACmethyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate
SMILESC/N=C(\c1ccccc1)n1nc(C(=O)OC)cc1C
InChIInChI=1S/C14H15N3O2/c1-10-9-12(14(18)19-3)16-17(10)13(15-2)11-7-5-4-6-8-11/h4-9H,1-3H3/b15-13+
InChIKeyRNQFYTCKEMCFRK-FYWRMAATSA-N
MW257.29 g/mol
LogP1.90
Rot. Bonds2

About methyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate

methyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate (PubChem CID 12883482) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate
PubChem CID12883482
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Namemethyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate
SMILESC/N=C(\c1ccccc1)n1nc(C(=O)OC)cc1C
InChIInChI=1S/C14H15N3O2/c1-10-9-12(14(18)19-3)16-17(10)13(15-2)11-7-5-4-6-8-11/h4-9H,1-3H3/b15-13+
InChIKeyRNQFYTCKEMCFRK-FYWRMAATSA-N
XLogP1.90
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.90
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'}

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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
[(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
ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 11391384

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate (CID 12883482) is methyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate is C/N=C(\c1ccccc1)n1nc(C(=O)OC)cc1C.
What is the InChIKey of methyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate?
The InChIKey is RNQFYTCKEMCFRK-FYWRMAATSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10-9-12(14(18)19-3)16-17(10)13(15-2)11-7-5-4-6-8-11/h4-9H,1-3H3/b15-13+.
What are the key properties of methyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate?
methyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate is sourced from PubChem (CID 12883482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).