[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid

About [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid

[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid (PubChem CID 166597957) has the molecular formula C18H18F2N6O3 and a molecular weight of 404.38 g/mol. Its IUPAC name is [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid.

Molecular Properties

Compound Name	[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid
PubChem CID	166597957
Molecular Formula	C18H18F2N6O3
Molecular Weight	404.38 g/mol
Exact Mass	404.14
IUPAC Name	[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid
SMILES	C[C@H]1c2nc(-c3ccccc3)nn2CCN1C(=O)c1cc(C(F)F)[nH]n1.O=CO
InChI	InChI=1S/C17H16F2N6O.CH2O2/c1-10-16-20-15(11-5-3-2-4-6-11)23-25(16)8-7-24(10)17(26)13-9-12(14(18)19)21-22-13;2-1-3/h2-6,9-10,14H,7-8H2,1H3,(H,21,22);1H,(H,2,3)/t10-;/m0./s1
InChIKey	ORNWFNGQBITPNM-PPHPATTJSA-N
XLogP	2.52
TPSA	117.00 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.38
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid?

The IUPAC name of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid (CID 166597957) is [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid.

What is the SMILES notation for [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid?

The canonical SMILES for [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid is C[C@H]1c2nc(-c3ccccc3)nn2CCN1C(=O)c1cc(C(F)F)[nH]n1.O=CO.

What is the InChIKey of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid?

The InChIKey is ORNWFNGQBITPNM-PPHPATTJSA-N. The full InChI is InChI=1S/C17H16F2N6O.CH2O2/c1-10-16-20-15(11-5-3-2-4-6-11)23-25(16)8-7-24(10)17(26)13-9-12(14(18)19)21-22-13;2-1-3/h2-6,9-10,14H,7-8H2,1H3,(H,21,22);1H,(H,2,3)/t10-;/m0./s1.

What are the key properties of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid?

[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid has a molecular weight of 404.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid is sourced from PubChem (CID 166597957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).