ethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate

C16H22F2N2O2 — CID 169249208

IUPACethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)(C)C)nc1C1=CCC(F)(F)CC1
InChIInChI=1S/C16H22F2N2O2/c1-5-22-14(21)12-10-20(15(2,3)4)19-13(12)11-6-8-16(17,18)9-7-11/h6,10H,5,7-9H2,1-4H3
InChIKeyLELMWJHOLKIWQO-UHFFFAOYSA-N
MW312.36 g/mol
LogP4.02
Rot. Bonds3

About ethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate

ethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate (PubChem CID 169249208) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is ethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate
PubChem CID169249208
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nameethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)(C)C)nc1C1=CCC(F)(F)CC1
InChIInChI=1S/C16H22F2N2O2/c1-5-22-14(21)12-10-20(15(2,3)4)19-13(12)11-6-8-16(17,18)9-7-11/h6,10H,5,7-9H2,1-4H3
InChIKeyLELMWJHOLKIWQO-UHFFFAOYSA-N
XLogP4.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate (CID 169249208) is ethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate is CCOC(=O)c1cn(C(C)(C)C)nc1C1=CCC(F)(F)CC1.
What is the InChIKey of ethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate?
The InChIKey is LELMWJHOLKIWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-5-22-14(21)12-10-20(15(2,3)4)19-13(12)11-6-8-16(17,18)9-7-11/h6,10H,5,7-9H2,1-4H3.
What are the key properties of ethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate?
ethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 169249208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).