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

C13H18ClF3N4O — CID 143061684

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCCN(C)CC1
InChIInChI=1S/C13H18ClF3N4O/c1-9-11(14)12(13(15,16)17)18-21(9)8-10(22)20-5-3-4-19(2)6-7-20/h3-8H2,1-2H3
InChIKeyXAPNCHNYVFARKM-UHFFFAOYSA-N
MW338.76 g/mol
LogP2.03
Rot. Bonds2

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 143061684) has the molecular formula C13H18ClF3N4O and a molecular weight of 338.76 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID143061684
Molecular FormulaC13H18ClF3N4O
Molecular Weight338.76 g/mol
Exact Mass338.11
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCCN(C)CC1
InChIInChI=1S/C13H18ClF3N4O/c1-9-11(14)12(13(15,16)17)18-21(9)8-10(22)20-5-3-4-19(2)6-7-20/h3-8H2,1-2H3
InChIKeyXAPNCHNYVFARKM-UHFFFAOYSA-N
XLogP2.03
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 143061684) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCCN(C)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is XAPNCHNYVFARKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4O/c1-9-11(14)12(13(15,16)17)18-21(9)8-10(22)20-5-3-4-19(2)6-7-20/h3-8H2,1-2H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 338.76 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 143061684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).