4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane

C17H32N2O2 — CID 167519820

IUPAC4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane
SMILESCC.CCCC(CC)(CCC(=O)O)Cn1ncc(C)c1C
InChIInChI=1S/C15H26N2O2.C2H6/c1-5-8-15(6-2,9-7-14(18)19)11-17-13(4)12(3)10-16-17;1-2/h10H,5-9,11H2,1-4H3,(H,18,19);1-2H3
InChIKeyNGHMUNPWJRIIFL-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.59
Rot. Bonds8

About 4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane

4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane (PubChem CID 167519820) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane.

Molecular Properties

Compound Name4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane
PubChem CID167519820
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane
SMILESCC.CCCC(CC)(CCC(=O)O)Cn1ncc(C)c1C
InChIInChI=1S/C15H26N2O2.C2H6/c1-5-8-15(6-2,9-7-14(18)19)11-17-13(4)12(3)10-16-17;1-2/h10H,5-9,11H2,1-4H3,(H,18,19);1-2H3
InChIKeyNGHMUNPWJRIIFL-UHFFFAOYSA-N
XLogP4.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane?
The IUPAC name of 4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane (CID 167519820) is 4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane.
What is the SMILES notation for 4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane?
The canonical SMILES for 4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane is CC.CCCC(CC)(CCC(=O)O)Cn1ncc(C)c1C.
What is the InChIKey of 4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane?
The InChIKey is NGHMUNPWJRIIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2.C2H6/c1-5-8-15(6-2,9-7-14(18)19)11-17-13(4)12(3)10-16-17;1-2/h10H,5-9,11H2,1-4H3,(H,18,19);1-2H3.
What are the key properties of 4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane?
4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane has a molecular weight of 296.45 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane is sourced from PubChem (CID 167519820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).