tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate

C25H29FN4O2 — CID 71237908

IUPACtert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate
SMILESCn1nc(C2(c3ccccn3)CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(F)cc1
InChIInChI=1S/C25H29FN4O2/c1-24(2,3)32-23(31)30-15-12-25(13-16-30,21-7-5-6-14-27-21)22-17-20(29(4)28-22)18-8-10-19(26)11-9-18/h5-11,14,17H,12-13,15-16H2,1-4H3
InChIKeyBDQSQCXVDSVWJB-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate

tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate (PubChem CID 71237908) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate
PubChem CID71237908
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Nametert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate
SMILESCn1nc(C2(c3ccccn3)CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(F)cc1
InChIInChI=1S/C25H29FN4O2/c1-24(2,3)32-23(31)30-15-12-25(13-16-30,21-7-5-6-14-27-21)22-17-20(29(4)28-22)18-8-10-19(26)11-9-18/h5-11,14,17H,12-13,15-16H2,1-4H3
InChIKeyBDQSQCXVDSVWJB-UHFFFAOYSA-N
XLogP4.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

FR-194921
CID 9821511
2-[4-[3-(4-Fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;2,2,2-trifluoroacetic acid
CID 86276247
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11547261
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-2-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11561826
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11597965
1-(4-(3-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanone
CID 22262550
8-[3-[4-(1-Methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118395100
8-[3-Fluoro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118408040
3-(1,3-Diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 44522290
2-[4-(1-Methylpyrazol-4-yl)phenyl]-8-[(3-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 72204743
2-(1-Methylpyrazol-4-yl)-5-[(5-methyl-3-pyridinyl)methyl]pyridine
CID 137658011
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 164617252

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate (CID 71237908) is tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate is Cn1nc(C2(c3ccccn3)CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate?
The InChIKey is BDQSQCXVDSVWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-24(2,3)32-23(31)30-15-12-25(13-16-30,21-7-5-6-14-27-21)22-17-20(29(4)28-22)18-8-10-19(26)11-9-18/h5-11,14,17H,12-13,15-16H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate?
tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate has a molecular weight of 436.53 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 71237908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).