3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid

C22H24N4O3 — CID 72854580

IUPAC3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1cc(C)n2nc(C)c(C(=O)N3CCCC(c4cccc(C(=O)O)c4)C3)c2n1
InChIInChI=1S/C22H24N4O3/c1-13-10-14(2)26-20(23-13)19(15(3)24-26)21(27)25-9-5-8-18(12-25)16-6-4-7-17(11-16)22(28)29/h4,6-7,10-11,18H,5,8-9,12H2,1-3H3,(H,28,29)
InChIKeyIRWWQXUGWGNYKB-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.37
Rot. Bonds3

About 3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid

3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 72854580) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID72854580
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1cc(C)n2nc(C)c(C(=O)N3CCCC(c4cccc(C(=O)O)c4)C3)c2n1
InChIInChI=1S/C22H24N4O3/c1-13-10-14(2)26-20(23-13)19(15(3)24-26)21(27)25-9-5-8-18(12-25)16-6-4-7-17(11-16)22(28)29/h4,6-7,10-11,18H,5,8-9,12H2,1-3H3,(H,28,29)
InChIKeyIRWWQXUGWGNYKB-UHFFFAOYSA-N
XLogP3.37
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid (CID 72854580) is 3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid is Cc1cc(C)n2nc(C)c(C(=O)N3CCCC(c4cccc(C(=O)O)c4)C3)c2n1.
What is the InChIKey of 3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is IRWWQXUGWGNYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-13-10-14(2)26-20(23-13)19(15(3)24-26)21(27)25-9-5-8-18(12-25)16-6-4-7-17(11-16)22(28)29/h4,6-7,10-11,18H,5,8-9,12H2,1-3H3,(H,28,29).
What are the key properties of 3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid?
3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 392.46 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72854580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).