3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole

C14H22F3N3O — CID 95609731

IUPAC3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole
SMILESCc1cc(C)n(C[C@H]2CCCN2CCOCC(F)(F)F)n1
InChIInChI=1S/C14H22F3N3O/c1-11-8-12(2)20(18-11)9-13-4-3-5-19(13)6-7-21-10-14(15,16)17/h8,13H,3-7,9-10H2,1-2H3/t13-/m1/s1
InChIKeyCHUDFIYLHGMMKC-CYBMUJFWSA-N
MW305.34 g/mol
LogP2.54
Rot. Bonds6

About 3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole

3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole (PubChem CID 95609731) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is 3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole
PubChem CID95609731
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC Name3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole
SMILESCc1cc(C)n(C[C@H]2CCCN2CCOCC(F)(F)F)n1
InChIInChI=1S/C14H22F3N3O/c1-11-8-12(2)20(18-11)9-13-4-3-5-19(13)6-7-21-10-14(15,16)17/h8,13H,3-7,9-10H2,1-2H3/t13-/m1/s1
InChIKeyCHUDFIYLHGMMKC-CYBMUJFWSA-N
XLogP2.54
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3,5-dimethylpyrazole
CID 95609700
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3,5-dimethylpyrazole
CID 56780552
3,5-dimethyl-1-[[(2R)-1-propylpyrrolidin-2-yl]methyl]pyrazole
CID 95341471
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 56778972
3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
CID 63811735
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol
CID 56780852
3,5-dimethyl-1-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]pyrazole
CID 95341473
3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propane-1-sulfonamide
CID 95344084
1-[[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]cyclohexan-1-ol
CID 56780851
2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-5-methylpyrazine
CID 95609740
1-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3,5-dimethylpyrazole
CID 141327365
3,5-dimethyl-1-[[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyrazole
CID 56780569

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole?
The IUPAC name of 3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole (CID 95609731) is 3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole?
The canonical SMILES for 3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole is Cc1cc(C)n(C[C@H]2CCCN2CCOCC(F)(F)F)n1.
What is the InChIKey of 3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole?
The InChIKey is CHUDFIYLHGMMKC-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-11-8-12(2)20(18-11)9-13-4-3-5-19(13)6-7-21-10-14(15,16)17/h8,13H,3-7,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole?
3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole has a molecular weight of 305.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole is sourced from PubChem (CID 95609731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).