[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C16H23F3N4O2 — CID 118786264

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCn1nc(C(F)(F)F)cc1C(=O)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C16H23F3N4O2/c1-21-13(9-14(20-21)16(17,18)19)15(24)23-7-4-8-25-12(11-23)10-22-5-2-3-6-22/h9,12H,2-8,10-11H2,1H3
InChIKeyABPNBZITLHEDMZ-UHFFFAOYSA-N
MW360.38 g/mol
LogP1.77
Rot. Bonds3

About [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 118786264) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID118786264
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCn1nc(C(F)(F)F)cc1C(=O)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C16H23F3N4O2/c1-21-13(9-14(20-21)16(17,18)19)15(24)23-7-4-8-25-12(11-23)10-22-5-2-3-6-22/h9,12H,2-8,10-11H2,1H3
InChIKeyABPNBZITLHEDMZ-UHFFFAOYSA-N
XLogP1.77
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 96577527
(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 96577528
(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118791140
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 39891621
(1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99945320
3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97210801
(1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 72888830
6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one
CID 99946860
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 56904604
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 99929489
(5-methyl-1,2-oxazol-4-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99975719
[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 124852882

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 118786264) is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cn1nc(C(F)(F)F)cc1C(=O)N1CCCOC(CN2CCCC2)C1.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is ABPNBZITLHEDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-21-13(9-14(20-21)16(17,18)19)15(24)23-7-4-8-25-12(11-23)10-22-5-2-3-6-22/h9,12H,2-8,10-11H2,1H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 360.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 118786264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).