[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate

C22H30FN3O2 — CID 174497445

IUPAC[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCCn1nc(Cc2ccc(F)cc2)cc1C1CCN(OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C22H30FN3O2/c1-5-26-20(15-19(24-26)14-16-6-8-18(23)9-7-16)17-10-12-25(13-11-17)28-21(27)22(2,3)4/h6-9,15,17H,5,10-14H2,1-4H3
InChIKeyCJOFGHXXASGXOV-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.32
Rot. Bonds5

About [4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174497445) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is [4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174497445
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCCn1nc(Cc2ccc(F)cc2)cc1C1CCN(OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C22H30FN3O2/c1-5-26-20(15-19(24-26)14-16-6-8-18(23)9-7-16)17-10-12-25(13-11-17)28-21(27)22(2,3)4/h6-9,15,17H,5,10-14H2,1-4H3
InChIKeyCJOFGHXXASGXOV-UHFFFAOYSA-N
XLogP4.32
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-benzyl-1-ethylpyrazol-5-yl)-1-ethylpiperidine
CID 142020526
4-[3-[(4-fluorophenyl)methyl]-1-propylpyrazol-5-yl]piperidine
CID 18187705
[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174848374
[4-(4-fluorobenzoyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174578442
1-(cyclopentylmethyl)-4-[1-ethyl-3-[(4-methoxyphenyl)methyl]pyrazol-5-yl]piperidine
CID 142033319
3-cyclopentyl-N-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]propanamide
CID 169169304
N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide
CID 10117959
(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 516198
[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate
CID 18686183
(2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516224
[4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174494901
4-[1-ethyl-3-[(4-phenylmethoxyphenyl)methyl]pyrazol-5-yl]piperidine
CID 18187803

Frequently Asked Questions

What is the IUPAC name of [4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174497445) is [4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate is CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(OC(=O)C(C)(C)C)CC1.
What is the InChIKey of [4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is CJOFGHXXASGXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-5-26-20(15-19(24-26)14-16-6-8-18(23)9-7-16)17-10-12-25(13-11-17)28-21(27)22(2,3)4/h6-9,15,17H,5,10-14H2,1-4H3.
What are the key properties of [4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 387.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174497445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).