methyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate

C16H16F2N4O3 — CID 156694126

IUPACmethyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1(C(F)F)CCCC21
InChIInChI=1S/C16H16F2N4O3/c1-25-14(23)12-9-7-16(15(17)18)4-2-3-10(16)13(9)22(20-12)11-8-21(24)6-5-19-11/h5-6,8,10,15H,2-4,7H2,1H3
InChIKeyYMYRVPXXEPPYGL-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.76
Rot. Bonds3

About methyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate

methyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate (PubChem CID 156694126) has the molecular formula C16H16F2N4O3 and a molecular weight of 350.33 g/mol. Its IUPAC name is methyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate
PubChem CID156694126
Molecular FormulaC16H16F2N4O3
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Namemethyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1(C(F)F)CCCC21
InChIInChI=1S/C16H16F2N4O3/c1-25-14(23)12-9-7-16(15(17)18)4-2-3-10(16)13(9)22(20-12)11-8-21(24)6-5-19-11/h5-6,8,10,15H,2-4,7H2,1H3
InChIKeyYMYRVPXXEPPYGL-UHFFFAOYSA-N
XLogP1.76
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate?
The IUPAC name of methyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate (CID 156694126) is methyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate is COC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1(C(F)F)CCCC21.
What is the InChIKey of methyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate?
The InChIKey is YMYRVPXXEPPYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O3/c1-25-14(23)12-9-7-16(15(17)18)4-2-3-10(16)13(9)22(20-12)11-8-21(24)6-5-19-11/h5-6,8,10,15H,2-4,7H2,1H3.
What are the key properties of methyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate?
methyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate is sourced from PubChem (CID 156694126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).