methyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate

C19H22F3N3O2 — CID 1482169

IUPACmethyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)CC1
InChIInChI=1S/C19H22F3N3O2/c1-27-18(26)7-10-25-8-5-13(6-9-25)16-12-17(24-23-16)14-3-2-4-15(11-14)19(20,21)22/h2-4,11-13H,5-10H2,1H3,(H,23,24)
InChIKeyMCQPZOYAVTXKJV-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.84
Rot. Bonds5

About methyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate

methyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate (PubChem CID 1482169) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is methyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate
PubChem CID1482169
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Namemethyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)CC1
InChIInChI=1S/C19H22F3N3O2/c1-27-18(26)7-10-25-8-5-13(6-9-25)16-12-17(24-23-16)14-3-2-4-15(11-14)19(20,21)22/h2-4,11-13H,5-10H2,1H3,(H,23,24)
InChIKeyMCQPZOYAVTXKJV-UHFFFAOYSA-N
XLogP3.84
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 71237709
4-{5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl}piperidine
CID 1482138
ethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 42464815
3-[2-methyl-3-(trifluoromethyl)phenyl]-5-(tetrahydrofuran-3-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 45249455
Methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
CID 45249974
1-[(3,5-difluorophenyl)methyl]-4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidine
CID 56714115
4-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide
CID 56715948
2-(4-{5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl}piperidino)acetonitrile
CID 1482140
Methyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 31054170
Methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate
CID 45173876
1-[3-(3,4-Difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one
CID 56739147
4-(3-Benzyl-(1H)-pyrazol-5-yl)piperidine di-TFA salt
CID 18187565

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate (CID 1482169) is methyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate is COC(=O)CCN1CCC(c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)CC1.
What is the InChIKey of methyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate?
The InChIKey is MCQPZOYAVTXKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-27-18(26)7-10-25-8-5-13(6-9-25)16-12-17(24-23-16)14-3-2-4-15(11-14)19(20,21)22/h2-4,11-13H,5-10H2,1H3,(H,23,24).
What are the key properties of methyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate?
methyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate has a molecular weight of 381.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propanoate is sourced from PubChem (CID 1482169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).