tert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate

C20H27F2N3O2 — CID 163700883

IUPACtert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1c1ccnn1C1C=CC(F)=CC1F
InChIInChI=1S/C20H27F2N3O2/c1-13-12-24(19(26)27-20(2,3)4)10-8-15(13)17-7-9-23-25(17)18-6-5-14(21)11-16(18)22/h5-7,9,11,13,15-16,18H,8,10,12H2,1-4H3
InChIKeyKAWIPYTWAAQLCD-UHFFFAOYSA-N
MW379.45 g/mol
LogP4.55
Rot. Bonds2

About tert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate

tert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate (PubChem CID 163700883) has the molecular formula C20H27F2N3O2 and a molecular weight of 379.45 g/mol. Its IUPAC name is tert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
PubChem CID163700883
Molecular FormulaC20H27F2N3O2
Molecular Weight379.45 g/mol
Exact Mass379.21
IUPAC Nametert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1c1ccnn1C1C=CC(F)=CC1F
InChIInChI=1S/C20H27F2N3O2/c1-13-12-24(19(26)27-20(2,3)4)10-8-15(13)17-7-9-23-25(17)18-6-5-14(21)11-16(18)22/h5-7,9,11,13,15-16,18H,8,10,12H2,1-4H3
InChIKeyKAWIPYTWAAQLCD-UHFFFAOYSA-N
XLogP4.55
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
CID 144864282
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
CID 86604441
tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 136840915
tert-butyl 4-[4-fluoro-2-(5-fluoro-2-pyridinyl)-1H-imidazol-5-yl]-3-methylpiperidine-1-carboxylate
CID 176706598
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
CID 144885917
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl (3R,4R)-3-amino-4-pyridin-4-ylpiperidine-1-carboxylate
CID 97357623

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate (CID 163700883) is tert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCC1c1ccnn1C1C=CC(F)=CC1F.
What is the InChIKey of tert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate?
The InChIKey is KAWIPYTWAAQLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O2/c1-13-12-24(19(26)27-20(2,3)4)10-8-15(13)17-7-9-23-25(17)18-6-5-14(21)11-16(18)22/h5-7,9,11,13,15-16,18H,8,10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate?
tert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate has a molecular weight of 379.45 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 163700883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).