[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C17H18ClF3N4O — CID 57458673

IUPAC[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc(C(F)(F)F)nn2-c2ccccc2Cl)CC1
InChIInChI=1S/C17H18ClF3N4O/c1-23-7-4-8-24(10-9-23)16(26)14-11-15(17(19,20)21)22-25(14)13-6-3-2-5-12(13)18/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyJPCLEYFXDMMLHV-UHFFFAOYSA-N
MW386.81 g/mol
LogP3.32
Rot. Bonds2

About [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 57458673) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID57458673
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC Name[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc(C(F)(F)F)nn2-c2ccccc2Cl)CC1
InChIInChI=1S/C17H18ClF3N4O/c1-23-7-4-8-24(10-9-23)16(26)14-11-15(17(19,20)21)22-25(14)13-6-3-2-5-12(13)18/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyJPCLEYFXDMMLHV-UHFFFAOYSA-N
XLogP3.32
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 57458673) is [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2cc(C(F)(F)F)nn2-c2ccccc2Cl)CC1.
What is the InChIKey of [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is JPCLEYFXDMMLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-23-7-4-8-24(10-9-23)16(26)14-11-15(17(19,20)21)22-25(14)13-6-3-2-5-12(13)18/h2-3,5-6,11H,4,7-10H2,1H3.
What are the key properties of [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 386.81 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 57458673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).