(2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one

C17H18F3N3O — CID 95632659

IUPAC(2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESC[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C17H18F3N3O/c1-11(7-12-3-2-4-14(8-12)17(18,19)20)16(24)23-6-5-15-13(10-23)9-21-22-15/h2-4,8-9,11H,5-7,10H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeyDGVBVABURBPSOH-NSHDSACASA-N
MW337.35 g/mol
LogP3.19
Rot. Bonds3

About (2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one

(2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 95632659) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is (2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID95632659
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name(2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESC[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C17H18F3N3O/c1-11(7-12-3-2-4-14(8-12)17(18,19)20)16(24)23-6-5-15-13(10-23)9-21-22-15/h2-4,8-9,11H,5-7,10H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeyDGVBVABURBPSOH-NSHDSACASA-N
XLogP3.19
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of (2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one (CID 95632659) is (2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for (2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for (2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one is C[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)N1CCc2[nH]ncc2C1.
What is the InChIKey of (2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is DGVBVABURBPSOH-NSHDSACASA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-11(7-12-3-2-4-14(8-12)17(18,19)20)16(24)23-6-5-15-13(10-23)9-21-22-15/h2-4,8-9,11H,5-7,10H2,1H3,(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?
(2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 337.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 95632659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).