tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate

C26H31FN4O2 — CID 174552699

IUPACtert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(N)c2cc(-c3ccccc3)n(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H31FN4O2/c1-26(2,3)33-25(32)30-15-13-19(14-16-30)24(28)22-17-23(18-7-5-4-6-8-18)31(29-22)21-11-9-20(27)10-12-21/h4-12,17,19,24H,13-16,28H2,1-3H3
InChIKeyHCDXWCCUCDWEEV-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.33
Rot. Bonds4

About tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 174552699) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate
PubChem CID174552699
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Nametert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(N)c2cc(-c3ccccc3)n(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H31FN4O2/c1-26(2,3)33-25(32)30-15-13-19(14-16-30)24(28)22-17-23(18-7-5-4-6-8-18)31(29-22)21-11-9-20(27)10-12-21/h4-12,17,19,24H,13-16,28H2,1-3H3
InChIKeyHCDXWCCUCDWEEV-UHFFFAOYSA-N
XLogP5.33
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645923
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645924
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-(1,5-diphenylpyrazol-3-yl)azetidine-1-carboxylate
CID 137648891
Tert-butyl 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate
CID 155521275
1-[[1-(4-Fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]-4-methoxypiperidine
CID 155542932
tert-butyl 4-[[1-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]amino]piperidine-1-carboxylate
CID 164612890
tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate
CID 46916304
tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 139296396
Tert-butyl 4-[1-(4-fluorophenyl)-4-[(2-phenylethyl)carbamoyl]-1H-pyrazol-5-YL]piperidine-1-carboxylate
CID 16023981
N-[[5-[(2-fluorophenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-methylacetamide
CID 45968269
N-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72545083
Tert-butyl 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate
CID 155520602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate (CID 174552699) is tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(N)c2cc(-c3ccccc3)n(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is HCDXWCCUCDWEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-26(2,3)33-25(32)30-15-13-19(14-16-30)24(28)22-17-23(18-7-5-4-6-8-18)31(29-22)21-11-9-20(27)10-12-21/h4-12,17,19,24H,13-16,28H2,1-3H3.
What are the key properties of tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 174552699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).