2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide

C13H23ClN4O — CID 9115208

IUPAC2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide
SMILESCCNC(=O)CNCc1c(C)nn(CC(C)C)c1Cl
InChIInChI=1S/C13H23ClN4O/c1-5-16-12(19)7-15-6-11-10(4)17-18(13(11)14)8-9(2)3/h9,15H,5-8H2,1-4H3,(H,16,19)
InChIKeyXLMQGZJTIYSGKW-UHFFFAOYSA-N
MW286.81 g/mol
LogP1.73
Rot. Bonds7

About 2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide

2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide (PubChem CID 9115208) has the molecular formula C13H23ClN4O and a molecular weight of 286.81 g/mol. Its IUPAC name is 2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide
PubChem CID9115208
Molecular FormulaC13H23ClN4O
Molecular Weight286.81 g/mol
Exact Mass286.16
IUPAC Name2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide
SMILESCCNC(=O)CNCc1c(C)nn(CC(C)C)c1Cl
InChIInChI=1S/C13H23ClN4O/c1-5-16-12(19)7-15-6-11-10(4)17-18(13(11)14)8-9(2)3/h9,15H,5-8H2,1-4H3,(H,16,19)
InChIKeyXLMQGZJTIYSGKW-UHFFFAOYSA-N
XLogP1.73
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide?
The IUPAC name of 2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide (CID 9115208) is 2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide?
The canonical SMILES for 2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide is CCNC(=O)CNCc1c(C)nn(CC(C)C)c1Cl.
What is the InChIKey of 2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide?
The InChIKey is XLMQGZJTIYSGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4O/c1-5-16-12(19)7-15-6-11-10(4)17-18(13(11)14)8-9(2)3/h9,15H,5-8H2,1-4H3,(H,16,19).
What are the key properties of 2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide?
2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide has a molecular weight of 286.81 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide is sourced from PubChem (CID 9115208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).