1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole

C14H13F3N2O — CID 115629530

IUPAC1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1ccn(CC2OCCc3ccccc32)n1
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)13-5-7-19(18-13)9-12-11-4-2-1-3-10(11)6-8-20-12/h1-5,7,12H,6,8-9H2
InChIKeyPOFJJLCRSKPOKP-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.22
Rot. Bonds2

About 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole

1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 115629530) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole
PubChem CID115629530
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1ccn(CC2OCCc3ccccc32)n1
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)13-5-7-19(18-13)9-12-11-4-2-1-3-10(11)6-8-20-12/h1-5,7,12H,6,8-9H2
InChIKeyPOFJJLCRSKPOKP-UHFFFAOYSA-N
XLogP3.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66342896
2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115629334
1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazol-4-yl]-N-methylmethanamine
CID 106718319
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
6-amino-2-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyridazin-3-one
CID 116788178
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole
CID 82699233
1-(cyclobutylmethyl)-3-(trifluoromethyl)pyrazole
CID 115761326
1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole
CID 121183845
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide
CID 81340073
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-iodopyridin-2-one
CID 79784619
2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine
CID 81209834

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole (CID 115629530) is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole is FC(F)(F)c1ccn(CC2OCCc3ccccc32)n1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is POFJJLCRSKPOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c15-14(16,17)13-5-7-19(18-13)9-12-11-4-2-1-3-10(11)6-8-20-12/h1-5,7,12H,6,8-9H2.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole?
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 282.27 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 115629530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).