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

C18H15F6N3O4 — CID 86345924

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H15F6N3O4/c19-17(20,21)11-4-10(5-12(6-11)18(22,23)24)9-31-16(30)26-2-1-3-27-13(8-26)7-14(25-27)15(28)29/h4-7H,1-3,8-9H2,(H,28,29)
InChIKeyFXMPNJXQNLWFMO-UHFFFAOYSA-N
MW451.32 g/mol
LogP4.16
Rot. Bonds3

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

5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 86345924) has the molecular formula C18H15F6N3O4 and a molecular weight of 451.32 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID86345924
Molecular FormulaC18H15F6N3O4
Molecular Weight451.32 g/mol
Exact Mass451.10
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H15F6N3O4/c19-17(20,21)11-4-10(5-12(6-11)18(22,23)24)9-31-16(30)26-2-1-3-27-13(8-26)7-14(25-27)15(28)29/h4-7H,1-3,8-9H2,(H,28,29)
InChIKeyFXMPNJXQNLWFMO-UHFFFAOYSA-N
XLogP4.16
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 86345924) is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]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(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is FXMPNJXQNLWFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O4/c19-17(20,21)11-4-10(5-12(6-11)18(22,23)24)9-31-16(30)26-2-1-3-27-13(8-26)7-14(25-27)15(28)29/h4-7H,1-3,8-9H2,(H,28,29).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 451.32 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 86345924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).