4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine

C17H29F2N3 — CID 157041564

IUPAC4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine
SMILESCC(C)c1cc(C(C)(C)C)n(C2CCN(CC(F)F)CC2)n1
InChIInChI=1S/C17H29F2N3/c1-12(2)14-10-15(17(3,4)5)22(20-14)13-6-8-21(9-7-13)11-16(18)19/h10,12-13,16H,6-9,11H2,1-5H3
InChIKeyBDXVCVGXZZEMOP-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.21
Rot. Bonds4

About 4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine

4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine (PubChem CID 157041564) has the molecular formula C17H29F2N3 and a molecular weight of 313.44 g/mol. Its IUPAC name is 4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine.

Molecular Properties

Compound Name4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine
PubChem CID157041564
Molecular FormulaC17H29F2N3
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine
SMILESCC(C)c1cc(C(C)(C)C)n(C2CCN(CC(F)F)CC2)n1
InChIInChI=1S/C17H29F2N3/c1-12(2)14-10-15(17(3,4)5)22(20-14)13-6-8-21(9-7-13)11-16(18)19/h10,12-13,16H,6-9,11H2,1-5H3
InChIKeyBDXVCVGXZZEMOP-UHFFFAOYSA-N
XLogP4.21
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine?
The IUPAC name of 4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine (CID 157041564) is 4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine.
What is the SMILES notation for 4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine?
The canonical SMILES for 4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine is CC(C)c1cc(C(C)(C)C)n(C2CCN(CC(F)F)CC2)n1.
What is the InChIKey of 4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine?
The InChIKey is BDXVCVGXZZEMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F2N3/c1-12(2)14-10-15(17(3,4)5)22(20-14)13-6-8-21(9-7-13)11-16(18)19/h10,12-13,16H,6-9,11H2,1-5H3.
What are the key properties of 4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine?
4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine has a molecular weight of 313.44 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine is sourced from PubChem (CID 157041564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).