5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

C16H15F2N3O4 — CID 86346059

IUPAC5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCCN(C(=O)OCc1cc(F)cc(F)c1)C2
InChIInChI=1S/C16H15F2N3O4/c17-11-4-10(5-12(18)6-11)9-25-16(24)20-2-1-3-21-13(8-20)7-14(19-21)15(22)23/h4-7H,1-3,8-9H2,(H,22,23)
InChIKeySXURMOXCCNXNQR-UHFFFAOYSA-N
MW351.31 g/mol
LogP2.40
Rot. Bonds3

About 5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 86346059) has the molecular formula C16H15F2N3O4 and a molecular weight of 351.31 g/mol. Its IUPAC name is 5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID86346059
Molecular FormulaC16H15F2N3O4
Molecular Weight351.31 g/mol
Exact Mass351.10
IUPAC Name5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCCN(C(=O)OCc1cc(F)cc(F)c1)C2
InChIInChI=1S/C16H15F2N3O4/c17-11-4-10(5-12(18)6-11)9-25-16(24)20-2-1-3-21-13(8-20)7-14(19-21)15(22)23/h4-7H,1-3,8-9H2,(H,22,23)
InChIKeySXURMOXCCNXNQR-UHFFFAOYSA-N
XLogP2.40
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,5-bis(trifluoromethyl)benzyl) 2-ethyl 7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2,5(6H)-dicarboxylate
CID 78425825
3-[5-(2,4-difluorobenzoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56882027
4H-Pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid, 5,6,7,8-tetrahydro-5-(2,3,6-trifluorobenzoyl)-
CID 50954765
methyl 5-[[(4-fluorophenyl)amino](oxo)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50975901
5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate
CID 58504323
ethyl 3-{[3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl]methyl}-1-tetrahydro-2H-pyran-2-yl-1H-pyrazole-5-carboxylate
CID 60027438
3-{[3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl]methyl}-1-tetrahydro-2H-pyran-2-yl-1H-pyrazole-5-carboxylic acid
CID 60027489
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345518
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345554
5-[[3-Methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345555
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345556
2-O-ethyl 5-O-[[3-methyl-5-(trifluoromethyl)phenyl]methyl] 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345557

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 86346059) is 5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for 5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is O=C(O)c1cc2n(n1)CCCN(C(=O)OCc1cc(F)cc(F)c1)C2.
What is the InChIKey of 5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is SXURMOXCCNXNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O4/c17-11-4-10(5-12(18)6-11)9-25-16(24)20-2-1-3-21-13(8-20)7-14(19-21)15(22)23/h4-7H,1-3,8-9H2,(H,22,23).
What are the key properties of 5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 351.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 86346059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).