propan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate

C24H27F4N5O3 — CID 163202268

IUPACpropan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2[nH]n(-c3cc(C(F)(F)F)[nH]n3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H27F4N5O3/c1-14(2)36-23(35)32-11-9-16(10-12-32)21-18(8-5-15-3-6-17(25)7-4-15)22(34)33(31-21)20-13-19(29-30-20)24(26,27)28/h3-4,6-7,13-14,16,31H,5,8-12H2,1-2H3,(H,29,30)
InChIKeyHFQVKMMBINTWAW-UHFFFAOYSA-N
MW509.50 g/mol
LogP4.56
Rot. Bonds6

About propan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 163202268) has the molecular formula C24H27F4N5O3 and a molecular weight of 509.50 g/mol. Its IUPAC name is propan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID163202268
Molecular FormulaC24H27F4N5O3
Molecular Weight509.50 g/mol
Exact Mass509.21
IUPAC Namepropan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2[nH]n(-c3cc(C(F)(F)F)[nH]n3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H27F4N5O3/c1-14(2)36-23(35)32-11-9-16(10-12-32)21-18(8-5-15-3-6-17(25)7-4-15)22(34)33(31-21)20-13-19(29-30-20)24(26,27)28/h3-4,6-7,13-14,16,31H,5,8-12H2,1-2H3,(H,29,30)
InChIKeyHFQVKMMBINTWAW-UHFFFAOYSA-N
XLogP4.56
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-(4-fluorophenyl)-1-[(3~{S})-3-(6-oxidanyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]ethanone
CID 171920654
4-[2-(4-fluorophenyl)ethyl]-5-tetrahydropyran-4-yl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 146568903
2-(3-cyclopropyl-1H-pyrazol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]pyrazol-3-ol
CID 146569066
5-(3-fluorophenyl)-4-(2-tetrahydropyran-4-ylethyl)-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 146569070
5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 146569078
4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 146569167
5-(4-fluorophenyl)-4-(2-tetrahydropyran-4-ylethyl)-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 163201802
tert-butyl 4-[2-[5-hydroxy-3-(3-methylsulfonylphenyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-4-yl]ethyl]piperidine-1-carboxylate
CID 163202216
N-[1-(5-Methyl-1H-pyrazol-3-yl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 91818009
4-(tetrahydropyran-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 163202269
[3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate
CID 11236187
[3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate
CID 11440749

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 163202268) is propan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2[nH]n(-c3cc(C(F)(F)F)[nH]n3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of propan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is HFQVKMMBINTWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N5O3/c1-14(2)36-23(35)32-11-9-16(10-12-32)21-18(8-5-15-3-6-17(25)7-4-15)22(34)33(31-21)20-13-19(29-30-20)24(26,27)28/h3-4,6-7,13-14,16,31H,5,8-12H2,1-2H3,(H,29,30).
What are the key properties of propan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 509.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 163202268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).