ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate

C14H22N2O2 — CID 59588876

IUPACethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)nn1CC1CC1
InChIInChI=1S/C14H22N2O2/c1-5-18-13(17)11-8-12(14(2,3)4)15-16(11)9-10-6-7-10/h8,10H,5-7,9H2,1-4H3
InChIKeyCTKXSEQDSJKKQN-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.77
Rot. Bonds4

About ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate

ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate (PubChem CID 59588876) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate
PubChem CID59588876
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)nn1CC1CC1
InChIInChI=1S/C14H22N2O2/c1-5-18-13(17)11-8-12(14(2,3)4)15-16(11)9-10-6-7-10/h8,10H,5-7,9H2,1-4H3
InChIKeyCTKXSEQDSJKKQN-UHFFFAOYSA-N
XLogP2.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate
CID 130229665
ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate
CID 162420898
ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate
CID 162420904
2-(cyclopropylmethyl)-5-methylpyrazole-3-carboxamide
CID 161043600
6-tert-butyl-2-(cyclopropylmethyl)pyridazin-3-one
CID 126857323
2-(cyclopropylmethyl)-5-methylpyrazole-3-carboxylic acid
CID 124926405
ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate
CID 90002278
ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate
CID 46947984
6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126862257
ethyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate
CID 3812009
ethyl 1-ethyl-3-propan-2-ylpyrazole-5-carboxylate
CID 112727118
ethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate
CID 90037463

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate (CID 59588876) is ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(C(C)(C)C)nn1CC1CC1.
What is the InChIKey of ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate?
The InChIKey is CTKXSEQDSJKKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-5-18-13(17)11-8-12(14(2,3)4)15-16(11)9-10-6-7-10/h8,10H,5-7,9H2,1-4H3.
What are the key properties of ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate?
ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 59588876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).