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

C18H20F3N3O3 — CID 123233347

IUPAC[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1cc(COC(=O)N2CCCn3nc(CO)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O3/c1-12-5-13(7-14(6-12)18(19,20)21)11-27-17(26)23-3-2-4-24-16(9-23)8-15(10-25)22-24/h5-8,25H,2-4,9-11H2,1H3
InChIKeyYPXZFFIYUULMMO-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.25
Rot. Bonds3

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

[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 123233347) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID123233347
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1cc(COC(=O)N2CCCn3nc(CO)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O3/c1-12-5-13(7-14(6-12)18(19,20)21)11-27-17(26)23-3-2-4-24-16(9-23)8-15(10-25)22-24/h5-8,25H,2-4,9-11H2,1H3
InChIKeyYPXZFFIYUULMMO-UHFFFAOYSA-N
XLogP3.25
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 123233347) is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Cc1cc(COC(=O)N2CCCn3nc(CO)cc3C2)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is YPXZFFIYUULMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-12-5-13(7-14(6-12)18(19,20)21)11-27-17(26)23-3-2-4-24-16(9-23)8-15(10-25)22-24/h5-8,25H,2-4,9-11H2,1H3.
What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 383.37 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 123233347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).