(3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C16H18F3N3O — CID 100615756

IUPAC(3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCn1cc(CN2C[C@H](O)C[C@H]2c2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C16H18F3N3O/c1-21-8-11(7-20-21)9-22-10-12(23)6-15(22)13-4-2-3-5-14(13)16(17,18)19/h2-5,7-8,12,15,23H,6,9-10H2,1H3/t12-,15+/m1/s1
InChIKeyVNWWDAOIPAWUQO-DOMZBBRYSA-N
MW325.33 g/mol
LogP2.75
Rot. Bonds3

About (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol

(3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 100615756) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID100615756
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name(3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCn1cc(CN2C[C@H](O)C[C@H]2c2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C16H18F3N3O/c1-21-8-11(7-20-21)9-22-10-12(23)6-15(22)13-4-2-3-5-14(13)16(17,18)19/h2-5,7-8,12,15,23H,6,9-10H2,1H3/t12-,15+/m1/s1
InChIKeyVNWWDAOIPAWUQO-DOMZBBRYSA-N
XLogP2.75
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129471270
(3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129350256
(3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129481918
(3S,5S)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129480227
2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile
CID 129449046
(3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129449003
(3R,5S)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129480241
1-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 154743174
N-ethyl-3-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-methylpropanamide
CID 129480153
(3R,5R)-1-pyridin-2-yl-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 125140096
2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 129480068
2-hydroxy-1-[(2R,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 129480071

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 100615756) is (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol is Cn1cc(CN2C[C@H](O)C[C@H]2c2ccccc2C(F)(F)F)cn1.
What is the InChIKey of (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is VNWWDAOIPAWUQO-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H18F3N3O/c1-21-8-11(7-20-21)9-22-10-12(23)6-15(22)13-4-2-3-5-14(13)16(17,18)19/h2-5,7-8,12,15,23H,6,9-10H2,1H3/t12-,15+/m1/s1.
What are the key properties of (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
(3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 325.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 100615756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).