3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole

C16H18F3N3 — CID 95725333

IUPAC3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole
SMILESCc1cc(C)n([C@@H]2CCN(Cc3ccc(F)c(F)c3F)C2)n1
InChIInChI=1S/C16H18F3N3/c1-10-7-11(2)22(20-10)13-5-6-21(9-13)8-12-3-4-14(17)16(19)15(12)18/h3-4,7,13H,5-6,8-9H2,1-2H3/t13-/m1/s1
InChIKeyBWWSYLIEJDIEND-CYBMUJFWSA-N
MW309.34 g/mol
LogP3.36
Rot. Bonds3

About 3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole

3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole (PubChem CID 95725333) has the molecular formula C16H18F3N3 and a molecular weight of 309.34 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole
PubChem CID95725333
Molecular FormulaC16H18F3N3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole
SMILESCc1cc(C)n([C@@H]2CCN(Cc3ccc(F)c(F)c3F)C2)n1
InChIInChI=1S/C16H18F3N3/c1-10-7-11(2)22(20-10)13-5-6-21(9-13)8-12-3-4-14(17)16(19)15(12)18/h3-4,7,13H,5-6,8-9H2,1-2H3/t13-/m1/s1
InChIKeyBWWSYLIEJDIEND-CYBMUJFWSA-N
XLogP3.36
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-1-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyrazole
CID 50978885
1-[1-[(4-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole
CID 56905482
7-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 118766913
1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole
CID 99926053
2-[2-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
CID 50972341
2-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 124753304
1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3,5-dimethylpyrazol-1-yl)piperidine
CID 46981268
3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
CID 95129613
4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 95714599
4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 56891678
3-[2-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 124906909
3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 50958038

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole?
The IUPAC name of 3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole (CID 95725333) is 3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole?
The canonical SMILES for 3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole is Cc1cc(C)n([C@@H]2CCN(Cc3ccc(F)c(F)c3F)C2)n1.
What is the InChIKey of 3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole?
The InChIKey is BWWSYLIEJDIEND-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18F3N3/c1-10-7-11(2)22(20-10)13-5-6-21(9-13)8-12-3-4-14(17)16(19)15(12)18/h3-4,7,13H,5-6,8-9H2,1-2H3/t13-/m1/s1.
What are the key properties of 3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole?
3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole has a molecular weight of 309.34 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole is sourced from PubChem (CID 95725333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).