(3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine

C13H12F3N3O — CID 164638509

IUPAC(3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine
SMILESN[C@@H]1COc2cccc(-c3cnn(C(F)(F)F)c3)c2C1
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)19-6-8(5-18-19)10-2-1-3-12-11(10)4-9(17)7-20-12/h1-3,5-6,9H,4,7,17H2/t9-/m0/s1
InChIKeyXLSWFHCQCDEWEX-VIFPVBQESA-N
MW283.25 g/mol
LogP2.29
Rot. Bonds1

About (3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine

(3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine (PubChem CID 164638509) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is (3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine.

Molecular Properties

Compound Name(3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine
PubChem CID164638509
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name(3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine
SMILESN[C@@H]1COc2cccc(-c3cnn(C(F)(F)F)c3)c2C1
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)19-6-8(5-18-19)10-2-1-3-12-11(10)4-9(17)7-20-12/h1-3,5-6,9H,4,7,17H2/t9-/m0/s1
InChIKeyXLSWFHCQCDEWEX-VIFPVBQESA-N
XLogP2.29
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine?
The IUPAC name of (3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine (CID 164638509) is (3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine.
What is the SMILES notation for (3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine?
The canonical SMILES for (3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine is N[C@@H]1COc2cccc(-c3cnn(C(F)(F)F)c3)c2C1.
What is the InChIKey of (3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine?
The InChIKey is XLSWFHCQCDEWEX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12F3N3O/c14-13(15,16)19-6-8(5-18-19)10-2-1-3-12-11(10)4-9(17)7-20-12/h1-3,5-6,9H,4,7,17H2/t9-/m0/s1.
What are the key properties of (3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine?
(3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine has a molecular weight of 283.25 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-amine is sourced from PubChem (CID 164638509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).