tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate

C14H22F2N4O2 — CID 118288973

IUPACtert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate
SMILESCc1c(N)cnn1C1CN(C(=O)OC(C)(C)C)CCC1(F)F
InChIInChI=1S/C14H22F2N4O2/c1-9-10(17)7-18-20(9)11-8-19(6-5-14(11,15)16)12(21)22-13(2,3)4/h7,11H,5-6,8,17H2,1-4H3
InChIKeyPXNPGAPJCXDNLK-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.59
Rot. Bonds1

About tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate

tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate (PubChem CID 118288973) has the molecular formula C14H22F2N4O2 and a molecular weight of 316.35 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate
PubChem CID118288973
Molecular FormulaC14H22F2N4O2
Molecular Weight316.35 g/mol
Exact Mass316.17
IUPAC Nametert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate
SMILESCc1c(N)cnn1C1CN(C(=O)OC(C)(C)C)CCC1(F)F
InChIInChI=1S/C14H22F2N4O2/c1-9-10(17)7-18-20(9)11-8-19(6-5-14(11,15)16)12(21)22-13(2,3)4/h7,11H,5-6,8,17H2,1-4H3
InChIKeyPXNPGAPJCXDNLK-UHFFFAOYSA-N
XLogP2.59
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate (CID 118288973) is tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate is Cc1c(N)cnn1C1CN(C(=O)OC(C)(C)C)CCC1(F)F.
What is the InChIKey of tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is PXNPGAPJCXDNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N4O2/c1-9-10(17)7-18-20(9)11-8-19(6-5-14(11,15)16)12(21)22-13(2,3)4/h7,11H,5-6,8,17H2,1-4H3.
What are the key properties of tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate?
tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 118288973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).