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

C16H18F3N3 — CID 141345645

IUPAC3,5-dimethyl-4-[[3-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole
SMILESCc1n[nH]c(C)c1CN1CCC(c2cc(F)cc(F)c2F)C1
InChIInChI=1S/C16H18F3N3/c1-9-14(10(2)21-20-9)8-22-4-3-11(7-22)13-5-12(17)6-15(18)16(13)19/h5-6,11H,3-4,7-8H2,1-2H3,(H,20,21)
InChIKeyBGUPSVGBOCTTFM-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.43
Rot. Bonds3

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

3,5-dimethyl-4-[[3-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole (PubChem CID 141345645) has the molecular formula C16H18F3N3 and a molecular weight of 309.34 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[3-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[3-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole
PubChem CID141345645
Molecular FormulaC16H18F3N3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name3,5-dimethyl-4-[[3-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole
SMILESCc1n[nH]c(C)c1CN1CCC(c2cc(F)cc(F)c2F)C1
InChIInChI=1S/C16H18F3N3/c1-9-14(10(2)21-20-9)8-22-4-3-11(7-22)13-5-12(17)6-15(18)16(13)19/h5-6,11H,3-4,7-8H2,1-2H3,(H,20,21)
InChIKeyBGUPSVGBOCTTFM-UHFFFAOYSA-N
XLogP3.43
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-5-[[3-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
CID 87377630
(3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 129494393
(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164698609
(4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol
CID 155998464
1-[(3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129477138
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50949222
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643733
1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-N-methylpyrazole-3-carboxamide
CID 128976111
2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 75441743
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]propanamide
CID 97435702
(3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 72861162
1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-one
CID 112709136

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[3-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole?
The IUPAC name of 3,5-dimethyl-4-[[3-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole (CID 141345645) is 3,5-dimethyl-4-[[3-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-[[3-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole?
The canonical SMILES for 3,5-dimethyl-4-[[3-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole is Cc1n[nH]c(C)c1CN1CCC(c2cc(F)cc(F)c2F)C1.
What is the InChIKey of 3,5-dimethyl-4-[[3-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole?
The InChIKey is BGUPSVGBOCTTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3/c1-9-14(10(2)21-20-9)8-22-4-3-11(7-22)13-5-12(17)6-15(18)16(13)19/h5-6,11H,3-4,7-8H2,1-2H3,(H,20,21).
What are the key properties of 3,5-dimethyl-4-[[3-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole?
3,5-dimethyl-4-[[3-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole has a molecular weight of 309.34 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[3-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole is sourced from PubChem (CID 141345645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).