ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride

C12H16ClF4N3O2 — CID 163396721

IUPACethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnn(C2CNCC(F)(F)C2)c1C(F)F.Cl
InChIInChI=1S/C12H15F4N3O2.ClH/c1-2-21-11(20)8-5-18-19(9(8)10(13)14)7-3-12(15,16)6-17-4-7;/h5,7,10,17H,2-4,6H2,1H3;1H
InChIKeySNEOHHVMPBEKSO-UHFFFAOYSA-N
MW345.72 g/mol
LogP2.59
Rot. Bonds4

About ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride

ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride (PubChem CID 163396721) has the molecular formula C12H16ClF4N3O2 and a molecular weight of 345.72 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride
PubChem CID163396721
Molecular FormulaC12H16ClF4N3O2
Molecular Weight345.72 g/mol
Exact Mass345.09
IUPAC Nameethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnn(C2CNCC(F)(F)C2)c1C(F)F.Cl
InChIInChI=1S/C12H15F4N3O2.ClH/c1-2-21-11(20)8-5-18-19(9(8)10(13)14)7-3-12(15,16)6-17-4-7;/h5,7,10,17H,2-4,6H2,1H3;1H
InChIKeySNEOHHVMPBEKSO-UHFFFAOYSA-N
XLogP2.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.72
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride (CID 163396721) is ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride is CCOC(=O)c1cnn(C2CNCC(F)(F)C2)c1C(F)F.Cl.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride?
The InChIKey is SNEOHHVMPBEKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4N3O2.ClH/c1-2-21-11(20)8-5-18-19(9(8)10(13)14)7-3-12(15,16)6-17-4-7;/h5,7,10,17H,2-4,6H2,1H3;1H.
What are the key properties of ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride?
ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride has a molecular weight of 345.72 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 163396721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).