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

C18H14BrF6N3O4 — CID 86345671

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1nn2c(c1Br)CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C18H14BrF6N3O4/c19-13-12-7-27(2-1-3-28(12)26-14(13)15(29)30)16(31)32-8-9-4-10(17(20,21)22)6-11(5-9)18(23,24)25/h4-6H,1-3,7-8H2,(H,29,30)
InChIKeyBYZVFAQVLDFNII-UHFFFAOYSA-N
MW530.22 g/mol
LogP4.92
Rot. Bonds3

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

5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 86345671) has the molecular formula C18H14BrF6N3O4 and a molecular weight of 530.22 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID86345671
Molecular FormulaC18H14BrF6N3O4
Molecular Weight530.22 g/mol
Exact Mass529.01
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1nn2c(c1Br)CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C18H14BrF6N3O4/c19-13-12-7-27(2-1-3-28(12)26-14(13)15(29)30)16(31)32-8-9-4-10(17(20,21)22)6-11(5-9)18(23,24)25/h4-6H,1-3,7-8H2,(H,29,30)
InChIKeyBYZVFAQVLDFNII-UHFFFAOYSA-N
XLogP4.92
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.22
LogP ≤ 54.92
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]-3-bromo-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]-3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 86345671) is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-bromo-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]-3-bromo-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]-3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is O=C(O)c1nn2c(c1Br)CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCC2.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is BYZVFAQVLDFNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF6N3O4/c19-13-12-7-27(2-1-3-28(12)26-14(13)15(29)30)16(31)32-8-9-4-10(17(20,21)22)6-11(5-9)18(23,24)25/h4-6H,1-3,7-8H2,(H,29,30).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 530.22 g/mol, XLogP of 4.92, 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]-3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 86345671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).