butyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate

C18H28N2O4 — CID 118398966

IUPACbutyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate
SMILESCCCCOC(=O)c1cnn(C2CCC(C(=O)OCC)CC2)c1C
InChIInChI=1S/C18H28N2O4/c1-4-6-11-24-18(22)16-12-19-20(13(16)3)15-9-7-14(8-10-15)17(21)23-5-2/h12,14-15H,4-11H2,1-3H3
InChIKeyHIGGEMJHIZUPAQ-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.44
Rot. Bonds7

About butyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate

butyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate (PubChem CID 118398966) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is butyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namebutyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate
PubChem CID118398966
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Namebutyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate
SMILESCCCCOC(=O)c1cnn(C2CCC(C(=O)OCC)CC2)c1C
InChIInChI=1S/C18H28N2O4/c1-4-6-11-24-18(22)16-12-19-20(13(16)3)15-9-7-14(8-10-15)17(21)23-5-2/h12,14-15H,4-11H2,1-3H3
InChIKeyHIGGEMJHIZUPAQ-UHFFFAOYSA-N
XLogP3.44
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-cyclopropyl-5-methylpyrazole-4-carboxylate
CID 58861331
ethyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate
CID 58861401
benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118383601
ethyl 1-[2-(1,5-dimethylpyrazole-4-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 55495300
ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate
CID 173179527
ethyl 5-amino-1-piperidin-4-ylpyrazole-4-carboxylate;dihydrochloride
CID 54593650
ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629704
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
benzyl 1-(4-acetyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylate
CID 118392135
butyl 4-carbonofluoridoylcyclohexane-1-carboxylate
CID 155468002
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352

Frequently Asked Questions

What is the IUPAC name of butyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate?
The IUPAC name of butyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate (CID 118398966) is butyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for butyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate?
The canonical SMILES for butyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate is CCCCOC(=O)c1cnn(C2CCC(C(=O)OCC)CC2)c1C.
What is the InChIKey of butyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate?
The InChIKey is HIGGEMJHIZUPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-4-6-11-24-18(22)16-12-19-20(13(16)3)15-9-7-14(8-10-15)17(21)23-5-2/h12,14-15H,4-11H2,1-3H3.
What are the key properties of butyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate?
butyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 118398966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).