4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide

C13H17ClF3N3O — CID 144693962

IUPAC4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide
SMILESCC.Cc1ccc(Cl)c2cnn(C)c12.NC(=O)C(F)(F)F
InChIInChI=1S/C9H9ClN2.C2H2F3NO.C2H6/c1-6-3-4-8(10)7-5-11-12(2)9(6)7;3-2(4,5)1(6)7;1-2/h3-5H,1-2H3;(H2,6,7);1-2H3
InChIKeyJDQRCURZULUKDM-UHFFFAOYSA-N
MW323.75 g/mol
LogP3.60
Rot. Bonds

About 4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide

4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide (PubChem CID 144693962) has the molecular formula C13H17ClF3N3O and a molecular weight of 323.75 g/mol. Its IUPAC name is 4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide
PubChem CID144693962
Molecular FormulaC13H17ClF3N3O
Molecular Weight323.75 g/mol
Exact Mass323.10
IUPAC Name4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide
SMILESCC.Cc1ccc(Cl)c2cnn(C)c12.NC(=O)C(F)(F)F
InChIInChI=1S/C9H9ClN2.C2H2F3NO.C2H6/c1-6-3-4-8(10)7-5-11-12(2)9(6)7;3-2(4,5)1(6)7;1-2/h3-5H,1-2H3;(H2,6,7);1-2H3
InChIKeyJDQRCURZULUKDM-UHFFFAOYSA-N
XLogP3.60
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide?
The IUPAC name of 4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide (CID 144693962) is 4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide.
What is the SMILES notation for 4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide?
The canonical SMILES for 4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide is CC.Cc1ccc(Cl)c2cnn(C)c12.NC(=O)C(F)(F)F.
What is the InChIKey of 4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide?
The InChIKey is JDQRCURZULUKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2.C2H2F3NO.C2H6/c1-6-3-4-8(10)7-5-11-12(2)9(6)7;3-2(4,5)1(6)7;1-2/h3-5H,1-2H3;(H2,6,7);1-2H3.
What are the key properties of 4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide?
4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide has a molecular weight of 323.75 g/mol, XLogP of 3.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,7-dimethylindazole;ethane;2,2,2-trifluoroacetamide is sourced from PubChem (CID 144693962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).