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

C19H17F6N3O4 — CID 86345712

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCC1CN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(=O)O)nn2C1
InChIInChI=1S/C19H17F6N3O4/c1-10-6-27(8-14-5-15(16(29)30)26-28(14)7-10)17(31)32-9-11-2-12(18(20,21)22)4-13(3-11)19(23,24)25/h2-5,10H,6-9H2,1H3,(H,29,30)
InChIKeyKAEKLDNGUBGYQE-UHFFFAOYSA-N
MW465.35 g/mol
LogP4.41
Rot. Bonds3

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

5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 86345712) has the molecular formula C19H17F6N3O4 and a molecular weight of 465.35 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID86345712
Molecular FormulaC19H17F6N3O4
Molecular Weight465.35 g/mol
Exact Mass465.11
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCC1CN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(=O)O)nn2C1
InChIInChI=1S/C19H17F6N3O4/c1-10-6-27(8-14-5-15(16(29)30)26-28(14)7-10)17(31)32-9-11-2-12(18(20,21)22)4-13(3-11)19(23,24)25/h2-5,10H,6-9H2,1H3,(H,29,30)
InChIKeyKAEKLDNGUBGYQE-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-7-methyl-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]-7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 86345712) is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-7-methyl-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]-7-methyl-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]-7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is CC1CN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(=O)O)nn2C1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is KAEKLDNGUBGYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3O4/c1-10-6-27(8-14-5-15(16(29)30)26-28(14)7-10)17(31)32-9-11-2-12(18(20,21)22)4-13(3-11)19(23,24)25/h2-5,10H,6-9H2,1H3,(H,29,30).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-7-methyl-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 4.41, 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]-7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 86345712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).