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

C19H17F6N3O4 — CID 86345667

IUPAC5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCC(OC(=O)N1CCCn2nc(C(=O)O)cc2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17F6N3O4/c1-10(11-5-12(18(20,21)22)7-13(6-11)19(23,24)25)32-17(31)27-3-2-4-28-14(9-27)8-15(26-28)16(29)30/h5-8,10H,2-4,9H2,1H3,(H,29,30)
InChIKeyQVBGVLJJXRMXNF-UHFFFAOYSA-N
MW465.35 g/mol
LogP4.72
Rot. Bonds3

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

5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 86345667) has the molecular formula C19H17F6N3O4 and a molecular weight of 465.35 g/mol. Its IUPAC name is 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID86345667
Molecular FormulaC19H17F6N3O4
Molecular Weight465.35 g/mol
Exact Mass465.11
IUPAC Name5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCC(OC(=O)N1CCCn2nc(C(=O)O)cc2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17F6N3O4/c1-10(11-5-12(18(20,21)22)7-13(6-11)19(23,24)25)32-17(31)27-3-2-4-28-14(9-27)8-15(26-28)16(29)30/h5-8,10H,2-4,9H2,1H3,(H,29,30)
InChIKeyQVBGVLJJXRMXNF-UHFFFAOYSA-N
XLogP4.72
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 86345667) is 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is CC(OC(=O)N1CCCn2nc(C(=O)O)cc2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is QVBGVLJJXRMXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3O4/c1-10(11-5-12(18(20,21)22)7-13(6-11)19(23,24)25)32-17(31)27-3-2-4-28-14(9-27)8-15(26-28)16(29)30/h5-8,10H,2-4,9H2,1H3,(H,29,30).
What are the key properties of 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 465.35 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 86345667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).