[1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate

C17H27F2N3O2 — CID 155948587

IUPAC[1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate
SMILESCCCCn1ncc(C(=O)OCC2CCN(CC(F)F)CC2)c1C
InChIInChI=1S/C17H27F2N3O2/c1-3-4-7-22-13(2)15(10-20-22)17(23)24-12-14-5-8-21(9-6-14)11-16(18)19/h10,14,16H,3-9,11-12H2,1-2H3
InChIKeyADSMPVNTIKYXIV-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.13
Rot. Bonds8

About [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate

[1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate (PubChem CID 155948587) has the molecular formula C17H27F2N3O2 and a molecular weight of 343.42 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate
PubChem CID155948587
Molecular FormulaC17H27F2N3O2
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Name[1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate
SMILESCCCCn1ncc(C(=O)OCC2CCN(CC(F)F)CC2)c1C
InChIInChI=1S/C17H27F2N3O2/c1-3-4-7-22-13(2)15(10-20-22)17(23)24-12-14-5-8-21(9-6-14)11-16(18)19/h10,14,16H,3-9,11-12H2,1-2H3
InChIKeyADSMPVNTIKYXIV-UHFFFAOYSA-N
XLogP3.13
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate?
The IUPAC name of [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate (CID 155948587) is [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate?
The canonical SMILES for [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate is CCCCn1ncc(C(=O)OCC2CCN(CC(F)F)CC2)c1C.
What is the InChIKey of [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate?
The InChIKey is ADSMPVNTIKYXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O2/c1-3-4-7-22-13(2)15(10-20-22)17(23)24-12-14-5-8-21(9-6-14)11-16(18)19/h10,14,16H,3-9,11-12H2,1-2H3.
What are the key properties of [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate?
[1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 1-butyl-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 155948587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).