[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone

C16H16F3N3O — CID 97123851

IUPAC[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(Cn2cccn2)c1)N1CCC[C@@H]1C(F)(F)F
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)14-6-2-9-22(14)15(23)13-5-1-4-12(10-13)11-21-8-3-7-20-21/h1,3-5,7-8,10,14H,2,6,9,11H2/t14-/m1/s1
InChIKeySAHJCNSBFXQPCI-CQSZACIVSA-N
MW323.32 g/mol
LogP3.10
Rot. Bonds3

About [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone

[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 97123851) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID97123851
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(Cn2cccn2)c1)N1CCC[C@@H]1C(F)(F)F
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)14-6-2-9-22(14)15(23)13-5-1-4-12(10-13)11-21-8-3-7-20-21/h1,3-5,7-8,10,14H,2,6,9,11H2/t14-/m1/s1
InChIKeySAHJCNSBFXQPCI-CQSZACIVSA-N
XLogP3.10
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 97434812
[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 95603844
[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 97142527
methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
CID 133127407
[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone
CID 95128394
methyl (2R,4S)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
CID 50979069
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35762825
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 19291224
2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid
CID 95724669
3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid
CID 142326100
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763249
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 97123851) is [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone is O=C(c1cccc(Cn2cccn2)c1)N1CCC[C@@H]1C(F)(F)F.
What is the InChIKey of [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SAHJCNSBFXQPCI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)14-6-2-9-22(14)15(23)13-5-1-4-12(10-13)11-21-8-3-7-20-21/h1,3-5,7-8,10,14H,2,6,9,11H2/t14-/m1/s1.
What are the key properties of [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 323.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97123851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).