3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione

C17H23F3N4O3 — CID 166434002

IUPAC3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione
SMILESCn1cc(CC2NC(=O)CCN(CCC3CCC(C(F)(F)F)O3)C2=O)cn1
InChIInChI=1S/C17H23F3N4O3/c1-23-10-11(9-21-23)8-13-16(26)24(7-5-15(25)22-13)6-4-12-2-3-14(27-12)17(18,19)20/h9-10,12-14H,2-8H2,1H3,(H,22,25)
InChIKeyAYIZSAKZEHLALX-UHFFFAOYSA-N
MW388.39 g/mol
LogP1.18
Rot. Bonds5

About 3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione

3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione (PubChem CID 166434002) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione
PubChem CID166434002
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Name3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione
SMILESCn1cc(CC2NC(=O)CCN(CCC3CCC(C(F)(F)F)O3)C2=O)cn1
InChIInChI=1S/C17H23F3N4O3/c1-23-10-11(9-21-23)8-13-16(26)24(7-5-15(25)22-13)6-4-12-2-3-14(27-12)17(18,19)20/h9-10,12-14H,2-8H2,1H3,(H,22,25)
InChIKeyAYIZSAKZEHLALX-UHFFFAOYSA-N
XLogP1.18
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[(2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate;hydrochloride
CID 178265501
ethyl 3-[[(2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 178265502
3-[[2-(1-Methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 71928668
(3R)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 97009835
(3R)-3-[[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 97009837
(3S)-3-[[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 129490442
(3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 129490443
2-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2-oxoazepan-3-yl)acetamide
CID 53590058
N-(3-cyclohexyloxypropyl)-2-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 53593800
2-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-(oxan-4-yl)acetamide
CID 56825141
(4S)-N-ethyl-4-{[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide
CID 74246273
2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 95310271

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione (CID 166434002) is 3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione is Cn1cc(CC2NC(=O)CCN(CCC3CCC(C(F)(F)F)O3)C2=O)cn1.
What is the InChIKey of 3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione?
The InChIKey is AYIZSAKZEHLALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O3/c1-23-10-11(9-21-23)8-13-16(26)24(7-5-15(25)22-13)6-4-12-2-3-14(27-12)17(18,19)20/h9-10,12-14H,2-8H2,1H3,(H,22,25).
What are the key properties of 3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione?
3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione has a molecular weight of 388.39 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 166434002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).