7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one

C14H13F3N4O — CID 138020712

IUPAC7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one
SMILESCn1nc(C(F)(F)F)cc1CNc1cccc2c1C(=O)NC2
InChIInChI=1S/C14H13F3N4O/c1-21-9(5-11(20-21)14(15,16)17)7-18-10-4-2-3-8-6-19-13(22)12(8)10/h2-5,18H,6-7H2,1H3,(H,19,22)
InChIKeyWEQKRXAOHMRZJB-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.29
Rot. Bonds3

About 7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one

7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one (PubChem CID 138020712) has the molecular formula C14H13F3N4O and a molecular weight of 310.28 g/mol. Its IUPAC name is 7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one
PubChem CID138020712
Molecular FormulaC14H13F3N4O
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one
SMILESCn1nc(C(F)(F)F)cc1CNc1cccc2c1C(=O)NC2
InChIInChI=1S/C14H13F3N4O/c1-21-9(5-11(20-21)14(15,16)17)7-18-10-4-2-3-8-6-19-13(22)12(8)10/h2-5,18H,6-7H2,1H3,(H,19,22)
InChIKeyWEQKRXAOHMRZJB-UHFFFAOYSA-N
XLogP2.29
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one (CID 138020712) is 7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one is Cn1nc(C(F)(F)F)cc1CNc1cccc2c1C(=O)NC2.
What is the InChIKey of 7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one?
The InChIKey is WEQKRXAOHMRZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O/c1-21-9(5-11(20-21)14(15,16)17)7-18-10-4-2-3-8-6-19-13(22)12(8)10/h2-5,18H,6-7H2,1H3,(H,19,22).
What are the key properties of 7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one?
7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one has a molecular weight of 310.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 138020712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).