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

C11H16ClF2N3O2 — CID 155194457

IUPACethyl 1-(3,3-difluoropiperidin-4-yl)pyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnn(C2CCNCC2(F)F)c1.Cl
InChIInChI=1S/C11H15F2N3O2.ClH/c1-2-18-10(17)8-5-15-16(6-8)9-3-4-14-7-11(9,12)13;/h5-6,9,14H,2-4,7H2,1H3;1H
InChIKeyKBBXWIJZYGAURG-UHFFFAOYSA-N
MW295.72 g/mol
LogP1.65
Rot. Bonds3

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

ethyl 1-(3,3-difluoropiperidin-4-yl)pyrazole-4-carboxylate;hydrochloride (PubChem CID 155194457) has the molecular formula C11H16ClF2N3O2 and a molecular weight of 295.72 g/mol. Its IUPAC name is ethyl 1-(3,3-difluoropiperidin-4-yl)pyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-(3,3-difluoropiperidin-4-yl)pyrazole-4-carboxylate;hydrochloride
PubChem CID155194457
Molecular FormulaC11H16ClF2N3O2
Molecular Weight295.72 g/mol
Exact Mass295.09
IUPAC Nameethyl 1-(3,3-difluoropiperidin-4-yl)pyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnn(C2CCNCC2(F)F)c1.Cl
InChIInChI=1S/C11H15F2N3O2.ClH/c1-2-18-10(17)8-5-15-16(6-8)9-3-4-14-7-11(9,12)13;/h5-6,9,14H,2-4,7H2,1H3;1H
InChIKeyKBBXWIJZYGAURG-UHFFFAOYSA-N
XLogP1.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(piperidin-4-yl)-1H-pyrazole-4-carboxylate hydrochloride
CID 119057109
ethyl 1-(difluoromethyl)-1H-pyrazole-4-carboxylate
CID 14616551
methyl 1-(azetidin-3-yl)-1H-pyrazole-4-carboxylate; trifluoroacetic acid
CID 165879652
Ethyl 1-(1,1-difluoroprop-2-enyl)pyrazole-4-carboxylate
CID 162419616
ethyl 1-cyclobutyl-1H-pyrazole-4-carboxylate
CID 141184163
[1-(2,2,2-Trifluoroethyl)piperidin-4-yl] 1-methylpyrazole-4-carboxylate
CID 72110052
ethyl 1-(piperidin-4-yl)-1H-pyrazole-4-carboxylate
CID 59261059
Ethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate
CID 67950400
Ethyl 1-(2-fluoroethyl)-1H-pyrazole-4-carboxylate
CID 68380001
Ethyl 1-(2,2,2-trifluoroethyl)-1h-pyrazole-4-carboxylate
CID 68968232
Ethyl 1-[2-(trifluoromethoxy)ethyl]-1H-pyrazole-4-carboxylate
CID 81505845
(2,2,2-Trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate
CID 138689958

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,3-difluoropiperidin-4-yl)pyrazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-(3,3-difluoropiperidin-4-yl)pyrazole-4-carboxylate;hydrochloride (CID 155194457) is ethyl 1-(3,3-difluoropiperidin-4-yl)pyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-(3,3-difluoropiperidin-4-yl)pyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-(3,3-difluoropiperidin-4-yl)pyrazole-4-carboxylate;hydrochloride is CCOC(=O)c1cnn(C2CCNCC2(F)F)c1.Cl.
What is the InChIKey of ethyl 1-(3,3-difluoropiperidin-4-yl)pyrazole-4-carboxylate;hydrochloride?
The InChIKey is KBBXWIJZYGAURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2.ClH/c1-2-18-10(17)8-5-15-16(6-8)9-3-4-14-7-11(9,12)13;/h5-6,9,14H,2-4,7H2,1H3;1H.
What are the key properties of ethyl 1-(3,3-difluoropiperidin-4-yl)pyrazole-4-carboxylate;hydrochloride?
ethyl 1-(3,3-difluoropiperidin-4-yl)pyrazole-4-carboxylate;hydrochloride has a molecular weight of 295.72 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,3-difluoropiperidin-4-yl)pyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 155194457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).