4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine

C13H19F3N4O — CID 56890943

IUPAC4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine
SMILESFC(F)(F)C1CN(Cc2cc3n(n2)CCCNC3)CCO1
InChIInChI=1S/C13H19F3N4O/c14-13(15,16)12-9-19(4-5-21-12)8-10-6-11-7-17-2-1-3-20(11)18-10/h6,12,17H,1-5,7-9H2
InChIKeySLCYDJWMFYPYBR-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.14
Rot. Bonds2

About 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine

4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine (PubChem CID 56890943) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine.

Molecular Properties

Compound Name4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine
PubChem CID56890943
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine
SMILESFC(F)(F)C1CN(Cc2cc3n(n2)CCCNC3)CCO1
InChIInChI=1S/C13H19F3N4O/c14-13(15,16)12-9-19(4-5-21-12)8-10-6-11-7-17-2-1-3-20(11)18-10/h6,12,17H,1-5,7-9H2
InChIKeySLCYDJWMFYPYBR-UHFFFAOYSA-N
XLogP1.14
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinyl]-1,3-oxazolidin-2-one
CID 56907863
2-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)morpholine
CID 54592635
(1,4-dioxan-2-ylmethyl)methyl(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)amine
CID 56895978
2-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 77094341
2-(Trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 83882205
4-[[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]morpholine
CID 140157229
2-[(3,5-Dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
CID 53555981
5-(2-ethoxyethyl)-2-{[(3S)-3-fluoro-1-pyrrolidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56889335
2-[(4-ethoxy-1-piperidinyl)methyl]-5-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56897886
2-{[4-(2,2,2-trifluoroethyl)-1-piperazinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56909002
N-[(1,3-diethylpyrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 65843404
N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 65843405

Frequently Asked Questions

What is the IUPAC name of 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine?
The IUPAC name of 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine (CID 56890943) is 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine.
What is the SMILES notation for 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine?
The canonical SMILES for 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine is FC(F)(F)C1CN(Cc2cc3n(n2)CCCNC3)CCO1.
What is the InChIKey of 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine?
The InChIKey is SLCYDJWMFYPYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c14-13(15,16)12-9-19(4-5-21-12)8-10-6-11-7-17-2-1-3-20(11)18-10/h6,12,17H,1-5,7-9H2.
What are the key properties of 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine?
4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine has a molecular weight of 304.32 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(trifluoromethyl)morpholine is sourced from PubChem (CID 56890943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).