[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate

C15H21F3N4O2 — CID 162512098

IUPAC[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCn1cc(C2CCCN2C2CCN(OC(=O)C(F)(F)F)CC2)cn1
InChIInChI=1S/C15H21F3N4O2/c1-20-10-11(9-19-20)13-3-2-6-22(13)12-4-7-21(8-5-12)24-14(23)15(16,17)18/h9-10,12-13H,2-8H2,1H3
InChIKeyPEYIAEUKEZVWHG-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.04
Rot. Bonds3

About [4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate

[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 162512098) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is [4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID162512098
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCn1cc(C2CCCN2C2CCN(OC(=O)C(F)(F)F)CC2)cn1
InChIInChI=1S/C15H21F3N4O2/c1-20-10-11(9-19-20)13-3-2-6-22(13)12-4-7-21(8-5-12)24-14(23)15(16,17)18/h9-10,12-13H,2-8H2,1H3
InChIKeyPEYIAEUKEZVWHG-UHFFFAOYSA-N
XLogP2.04
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(1-Methylpyrazol-4-yl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
CID 146279203
2,2,2-Trifluoro-1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 153301078
[4-[4-(Trifluoromethyl)pyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174926207
1-[2-(1-Methylpyrazol-4-yl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
CID 176060144
2,2-difluoro-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 100702994
2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 100703006
2,2-Difluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 119036223
2,2,2-Trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 130158859
8-Methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828934
Tert-butyl 4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 146288080
[4-[(3-Iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate
CID 175278963
2-[2-(1-Ethylpyrazol-4-yl)pyrrolidin-1-yl]acetic acid
CID 25248422

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 162512098) is [4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate is Cn1cc(C2CCCN2C2CCN(OC(=O)C(F)(F)F)CC2)cn1.
What is the InChIKey of [4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is PEYIAEUKEZVWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-20-10-11(9-19-20)13-3-2-6-22(13)12-4-7-21(8-5-12)24-14(23)15(16,17)18/h9-10,12-13H,2-8H2,1H3.
What are the key properties of [4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 346.35 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 162512098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).