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

C17H15ClF3N3O4 — CID 86346064

IUPAC5-[[3-chloro-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H15ClF3N3O4/c18-12-5-10(4-11(6-12)17(19,20)21)9-28-16(27)23-2-1-3-24-13(8-23)7-14(22-24)15(25)26/h4-7H,1-3,8-9H2,(H,25,26)
InChIKeyZMXADRLCCXRXFN-UHFFFAOYSA-N
MW417.77 g/mol
LogP3.80
Rot. Bonds3

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

5-[[3-chloro-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 86346064) has the molecular formula C17H15ClF3N3O4 and a molecular weight of 417.77 g/mol. Its IUPAC name is 5-[[3-chloro-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-chloro-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID86346064
Molecular FormulaC17H15ClF3N3O4
Molecular Weight417.77 g/mol
Exact Mass417.07
IUPAC Name5-[[3-chloro-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H15ClF3N3O4/c18-12-5-10(4-11(6-12)17(19,20)21)9-28-16(27)23-2-1-3-24-13(8-23)7-14(22-24)15(25)26/h4-7H,1-3,8-9H2,(H,25,26)
InChIKeyZMXADRLCCXRXFN-UHFFFAOYSA-N
XLogP3.80
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 86346064) is 5-[[3-chloro-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-chloro-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 5-[[3-chloro-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is O=C(O)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2.
What is the InChIKey of 5-[[3-chloro-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is ZMXADRLCCXRXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O4/c18-12-5-10(4-11(6-12)17(19,20)21)9-28-16(27)23-2-1-3-24-13(8-23)7-14(22-24)15(25)26/h4-7H,1-3,8-9H2,(H,25,26).
What are the key properties of 5-[[3-chloro-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
5-[[3-chloro-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 417.77 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 86346064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).