ethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate

C14H22N2O2 — CID 58509431

IUPACethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2nc(C)cc2C)CC1
InChIInChI=1S/C14H22N2O2/c1-4-18-14(17)12-5-7-13(8-6-12)16-11(3)9-10(2)15-16/h9,12-13H,4-8H2,1-3H3
InChIKeySOBBSJPAWZERSI-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.79
Rot. Bonds3

About ethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate

ethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate (PubChem CID 58509431) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate
PubChem CID58509431
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2nc(C)cc2C)CC1
InChIInChI=1S/C14H22N2O2/c1-4-18-14(17)12-5-7-13(8-6-12)16-11(3)9-10(2)15-16/h9,12-13H,4-8H2,1-3H3
InChIKeySOBBSJPAWZERSI-UHFFFAOYSA-N
XLogP2.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate (CID 58509431) is ethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2nc(C)cc2C)CC1.
What is the InChIKey of ethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is SOBBSJPAWZERSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-18-14(17)12-5-7-13(8-6-12)16-11(3)9-10(2)15-16/h9,12-13H,4-8H2,1-3H3.
What are the key properties of ethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate?
ethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58509431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).