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

C18H18F3N3O4 — CID 86345555

IUPAC5-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCc1cc(COC(=O)N2CCCn3nc(C(=O)O)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O4/c1-11-5-12(7-13(6-11)18(19,20)21)10-28-17(27)23-3-2-4-24-14(9-23)8-15(22-24)16(25)26/h5-8H,2-4,9-10H2,1H3,(H,25,26)
InChIKeyOGDPWSOSEHHPMU-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.45
Rot. Bonds3

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

5-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 86345555) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 5-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID86345555
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name5-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCc1cc(COC(=O)N2CCCn3nc(C(=O)O)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O4/c1-11-5-12(7-13(6-11)18(19,20)21)10-28-17(27)23-3-2-4-24-14(9-23)8-15(22-24)16(25)26/h5-8H,2-4,9-10H2,1H3,(H,25,26)
InChIKeyOGDPWSOSEHHPMU-UHFFFAOYSA-N
XLogP3.45
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 5-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 86345555) is 5-[[3-methyl-5-(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-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 5-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is Cc1cc(COC(=O)N2CCCn3nc(C(=O)O)cc3C2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is OGDPWSOSEHHPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-11-5-12(7-13(6-11)18(19,20)21)10-28-17(27)23-3-2-4-24-14(9-23)8-15(22-24)16(25)26/h5-8H,2-4,9-10H2,1H3,(H,25,26).
What are the key properties of 5-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
5-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 397.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 86345555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).