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

C19H20F3N3O4 — CID 153166308

IUPAC5-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCc1cc(CCOC(=O)N2CCCn3nc(C(=O)O)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O4/c1-12-7-13(9-14(8-12)19(20,21)22)3-6-29-18(28)24-4-2-5-25-15(11-24)10-16(23-25)17(26)27/h7-10H,2-6,11H2,1H3,(H,26,27)
InChIKeyWDIGWYDZRRSNRL-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.49
Rot. Bonds4

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

5-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 153166308) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is 5-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID153166308
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Name5-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCc1cc(CCOC(=O)N2CCCn3nc(C(=O)O)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O4/c1-12-7-13(9-14(8-12)19(20,21)22)3-6-29-18(28)24-4-2-5-25-15(11-24)10-16(23-25)17(26)27/h7-10H,2-6,11H2,1H3,(H,26,27)
InChIKeyWDIGWYDZRRSNRL-UHFFFAOYSA-N
XLogP3.49
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-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-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 5-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 153166308) is 5-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 5-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is Cc1cc(CCOC(=O)N2CCCn3nc(C(=O)O)cc3C2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is WDIGWYDZRRSNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-12-7-13(9-14(8-12)19(20,21)22)3-6-29-18(28)24-4-2-5-25-15(11-24)10-16(23-25)17(26)27/h7-10H,2-6,11H2,1H3,(H,26,27).
What are the key properties of 5-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
5-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 411.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 153166308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).