tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate

C22H28FN3O2 — CID 171919908

IUPACtert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESC=Cc1ccc(F)c(-c2cnn(CC3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C22H28FN3O2/c1-5-16-6-7-20(23)19(12-16)18-13-24-26(15-18)14-17-8-10-25(11-9-17)21(27)28-22(2,3)4/h5-7,12-13,15,17H,1,8-11,14H2,2-4H3
InChIKeyPTHCXRGRYHSEIR-UHFFFAOYSA-N
MW385.48 g/mol
LogP4.98
Rot. Bonds4

About tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 171919908) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID171919908
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Nametert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESC=Cc1ccc(F)c(-c2cnn(CC3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C22H28FN3O2/c1-5-16-6-7-20(23)19(12-16)18-13-24-26(15-18)14-17-8-10-25(11-9-17)21(27)28-22(2,3)4/h5-7,12-13,15,17H,1,8-11,14H2,2-4H3
InChIKeyPTHCXRGRYHSEIR-UHFFFAOYSA-N
XLogP4.98
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172907087
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tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
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2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid
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tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
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tert-butyl 4-[[4-(2-amino-4-pyridinyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
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tert-butyl 4-[[4-(5-amino-3-chloro-2-pyridinyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
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CID 172990006
tert-butyl 4-[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172915331
tert-butyl 3-[(4-fluoropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 139500307
tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene
CID 135078914
tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 155740342

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 171919908) is tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is C=Cc1ccc(F)c(-c2cnn(CC3CCN(C(=O)OC(C)(C)C)CC3)c2)c1.
What is the InChIKey of tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PTHCXRGRYHSEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-5-16-6-7-20(23)19(12-16)18-13-24-26(15-18)14-17-8-10-25(11-9-17)21(27)28-22(2,3)4/h5-7,12-13,15,17H,1,8-11,14H2,2-4H3.
What are the key properties of tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 385.48 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 171919908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).