methyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate

C17H21N3O2 — CID 12883480

IUPACmethyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate
SMILESCCCC/N=C(\c1ccccc1)n1nc(C(=O)OC)cc1C
InChIInChI=1S/C17H21N3O2/c1-4-5-11-18-16(14-9-7-6-8-10-14)20-13(2)12-15(19-20)17(21)22-3/h6-10,12H,4-5,11H2,1-3H3/b18-16+
InChIKeyMIPUZXNDAOTXHE-FBMGVBCBSA-N
MW299.37 g/mol
LogP3.07
Rot. Bonds5

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

methyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate (PubChem CID 12883480) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate
PubChem CID12883480
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Namemethyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate
SMILESCCCC/N=C(\c1ccccc1)n1nc(C(=O)OC)cc1C
InChIInChI=1S/C17H21N3O2/c1-4-5-11-18-16(14-9-7-6-8-10-14)20-13(2)12-15(19-20)17(21)22-3/h6-10,12H,4-5,11H2,1-3H3/b18-16+
InChIKeyMIPUZXNDAOTXHE-FBMGVBCBSA-N
XLogP3.07
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate (CID 12883480) is methyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate is CCCC/N=C(\c1ccccc1)n1nc(C(=O)OC)cc1C.
What is the InChIKey of methyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate?
The InChIKey is MIPUZXNDAOTXHE-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-4-5-11-18-16(14-9-7-6-8-10-14)20-13(2)12-15(19-20)17(21)22-3/h6-10,12H,4-5,11H2,1-3H3/b18-16+.
What are the key properties of methyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate?
methyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 12883480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).