methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

C16H16FN3O4 — CID 54706428

IUPACmethyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1nn2c(c1O)C(=O)N(Cc1ccc(F)cc1)CCC2
InChIInChI=1S/C16H16FN3O4/c1-24-16(23)12-14(21)13-15(22)19(7-2-8-20(13)18-12)9-10-3-5-11(17)6-4-10/h3-6,21H,2,7-9H2,1H3
InChIKeyVWIPDSFNEXPEKA-UHFFFAOYSA-N
MW333.32 g/mol
LogP1.56
Rot. Bonds3

About methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 54706428) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
PubChem CID54706428
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Namemethyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1nn2c(c1O)C(=O)N(Cc1ccc(F)cc1)CCC2
InChIInChI=1S/C16H16FN3O4/c1-24-16(23)12-14(21)13-15(22)19(7-2-8-20(13)18-12)9-10-3-5-11(17)6-4-10/h3-6,21H,2,7-9H2,1H3
InChIKeyVWIPDSFNEXPEKA-UHFFFAOYSA-N
XLogP1.56
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The IUPAC name of methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 54706428) is methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate is COC(=O)c1nn2c(c1O)C(=O)N(Cc1ccc(F)cc1)CCC2.
What is the InChIKey of methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The InChIKey is VWIPDSFNEXPEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-24-16(23)12-14(21)13-15(22)19(7-2-8-20(13)18-12)9-10-3-5-11(17)6-4-10/h3-6,21H,2,7-9H2,1H3.
What are the key properties of methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 333.32 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 54706428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).