2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride

C16H17ClF4N4O2 — CID 154897110

IUPAC2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride
SMILESCl.O=C(NCc1cc2n(n1)CCNC2)c1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C16H16F4N4O2.ClH/c17-15(18)16(19,20)26-13-4-2-1-3-12(13)14(25)22-8-10-7-11-9-21-5-6-24(11)23-10;/h1-4,7,15,21H,5-6,8-9H2,(H,22,25);1H
InChIKeyZMMJAEYZCWHVRC-UHFFFAOYSA-N
MW408.78 g/mol
LogP2.57
Rot. Bonds6

About 2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride

2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride (PubChem CID 154897110) has the molecular formula C16H17ClF4N4O2 and a molecular weight of 408.78 g/mol. Its IUPAC name is 2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride
PubChem CID154897110
Molecular FormulaC16H17ClF4N4O2
Molecular Weight408.78 g/mol
Exact Mass408.10
IUPAC Name2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride
SMILESCl.O=C(NCc1cc2n(n1)CCNC2)c1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C16H16F4N4O2.ClH/c17-15(18)16(19,20)26-13-4-2-1-3-12(13)14(25)22-8-10-7-11-9-21-5-6-24(11)23-10;/h1-4,7,15,21H,5-6,8-9H2,(H,22,25);1H
InChIKeyZMMJAEYZCWHVRC-UHFFFAOYSA-N
XLogP2.57
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.78
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-2-hydroxy-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide
CID 167922139
5-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 74238439
(3S)-3-(4-fluorophenyl)-3-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)propanamide
CID 97455358
2-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 70736280
N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)quinoxaline-6-carboxamide;hydrochloride
CID 154896836
3-(1,3-dihydroisoindol-2-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide
CID 70737714
2-chloro-5-piperidin-1-yl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide
CID 70719066
2-(2-chlorophenoxy)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride
CID 154895981
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide
CID 70720278
N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 154895687
N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide;hydrochloride
CID 154897116
N-[(2-amino-3-pyridinyl)methyl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 135091161

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride (CID 154897110) is 2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride is Cl.O=C(NCc1cc2n(n1)CCNC2)c1ccccc1OC(F)(F)C(F)F.
What is the InChIKey of 2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride?
The InChIKey is ZMMJAEYZCWHVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O2.ClH/c17-15(18)16(19,20)26-13-4-2-1-3-12(13)14(25)22-8-10-7-11-9-21-5-6-24(11)23-10;/h1-4,7,15,21H,5-6,8-9H2,(H,22,25);1H.
What are the key properties of 2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride?
2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride has a molecular weight of 408.78 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2-tetrafluoroethoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 154897110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).