2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid

C16H22N4O2 — CID 167848022

IUPAC2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid
SMILESCC(C)CCCC(C)(C(=O)O)n1cc(-c2ccncn2)cn1
InChIInChI=1S/C16H22N4O2/c1-12(2)5-4-7-16(3,15(21)22)20-10-13(9-19-20)14-6-8-17-11-18-14/h6,8-12H,4-5,7H2,1-3H3,(H,21,22)
InChIKeyIXKAKRQDARIBBH-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.97
Rot. Bonds7

About 2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid

2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid (PubChem CID 167848022) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid.

Molecular Properties

Compound Name2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid
PubChem CID167848022
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid
SMILESCC(C)CCCC(C)(C(=O)O)n1cc(-c2ccncn2)cn1
InChIInChI=1S/C16H22N4O2/c1-12(2)5-4-7-16(3,15(21)22)20-10-13(9-19-20)14-6-8-17-11-18-14/h6,8-12H,4-5,7H2,1-3H3,(H,21,22)
InChIKeyIXKAKRQDARIBBH-UHFFFAOYSA-N
XLogP2.97
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid?
The IUPAC name of 2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid (CID 167848022) is 2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid.
What is the SMILES notation for 2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid?
The canonical SMILES for 2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid is CC(C)CCCC(C)(C(=O)O)n1cc(-c2ccncn2)cn1.
What is the InChIKey of 2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid?
The InChIKey is IXKAKRQDARIBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-12(2)5-4-7-16(3,15(21)22)20-10-13(9-19-20)14-6-8-17-11-18-14/h6,8-12H,4-5,7H2,1-3H3,(H,21,22).
What are the key properties of 2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid?
2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid has a molecular weight of 302.38 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-2-(4-pyrimidin-4-ylpyrazol-1-yl)heptanoic acid is sourced from PubChem (CID 167848022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).