[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate

C19H15F6N3O3 — CID 90460613

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate
SMILESCC(=O)c1cc2n(n1)CCC=NC2C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F6N3O3/c1-10(29)14-8-15-16(26-3-2-4-28(15)27-14)17(30)31-9-11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h3,5-8,16H,2,4,9H2,1H3
InChIKeyJXDUOYWTNMYVHB-UHFFFAOYSA-N
MW447.34 g/mol
LogP4.38
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate (PubChem CID 90460613) has the molecular formula C19H15F6N3O3 and a molecular weight of 447.34 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate
PubChem CID90460613
Molecular FormulaC19H15F6N3O3
Molecular Weight447.34 g/mol
Exact Mass447.10
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate
SMILESCC(=O)c1cc2n(n1)CCC=NC2C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F6N3O3/c1-10(29)14-8-15-16(26-3-2-4-28(15)27-14)17(30)31-9-11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h3,5-8,16H,2,4,9H2,1H3
InChIKeyJXDUOYWTNMYVHB-UHFFFAOYSA-N
XLogP4.38
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate (CID 90460613) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate is CC(=O)c1cc2n(n1)CCC=NC2C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate?
The InChIKey is JXDUOYWTNMYVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N3O3/c1-10(29)14-8-15-16(26-3-2-4-28(15)27-14)17(30)31-9-11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h3,5-8,16H,2,4,9H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate has a molecular weight of 447.34 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate is sourced from PubChem (CID 90460613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).