[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C16H23F3N4O — CID 97060075

IUPAC[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCCn1ncc(C(=O)N2CC[C@@H](CN3CCCC3)C2)c1C(F)(F)F
InChIInChI=1S/C16H23F3N4O/c1-2-23-14(16(17,18)19)13(9-20-23)15(24)22-8-5-12(11-22)10-21-6-3-4-7-21/h9,12H,2-8,10-11H2,1H3/t12-/m0/s1
InChIKeyKOXSUGGHQWYNTB-LBPRGKRZSA-N
MW344.38 g/mol
LogP2.48
Rot. Bonds4

About [1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 97060075) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is [1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID97060075
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC Name[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCCn1ncc(C(=O)N2CC[C@@H](CN3CCCC3)C2)c1C(F)(F)F
InChIInChI=1S/C16H23F3N4O/c1-2-23-14(16(17,18)19)13(9-20-23)15(24)22-8-5-12(11-22)10-21-6-3-4-7-21/h9,12H,2-8,10-11H2,1H3/t12-/m0/s1
InChIKeyKOXSUGGHQWYNTB-LBPRGKRZSA-N
XLogP2.48
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 124576619
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 124589366
2-[4-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 119248051
[4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 97133362
(3-ethylpiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55654686
(2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119947355
[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612806
(3-aminopiperidin-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119380884
(3-hydroxypiperidin-1-yl)-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 110912811
(3-hydroxy-4-pyridinyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 80706708
(3S)-3-(piperidin-1-ylmethyl)-N-(thiadiazol-5-yl)pyrrolidine-1-carboxamide
CID 99836083
[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 78127733

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 97060075) is [1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is CCn1ncc(C(=O)N2CC[C@@H](CN3CCCC3)C2)c1C(F)(F)F.
What is the InChIKey of [1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is KOXSUGGHQWYNTB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23F3N4O/c1-2-23-14(16(17,18)19)13(9-20-23)15(24)22-8-5-12(11-22)10-21-6-3-4-7-21/h9,12H,2-8,10-11H2,1H3/t12-/m0/s1.
What are the key properties of [1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 344.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97060075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).