4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid

C21H24N4O2 — CID 72844801

IUPAC4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCc1cc(C)n2ncc(CN3CCCC(c4ccc(C(=O)O)cc4)C3)c2n1
InChIInChI=1S/C21H24N4O2/c1-14-10-15(2)25-20(23-14)19(11-22-25)13-24-9-3-4-18(12-24)16-5-7-17(8-6-16)21(26)27/h5-8,10-11,18H,3-4,9,12-13H2,1-2H3,(H,26,27)
InChIKeyNBPDWPGVMCUMPO-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.42
Rot. Bonds4

About 4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid

4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid (PubChem CID 72844801) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid
PubChem CID72844801
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCc1cc(C)n2ncc(CN3CCCC(c4ccc(C(=O)O)cc4)C3)c2n1
InChIInChI=1S/C21H24N4O2/c1-14-10-15(2)25-20(23-14)19(11-22-25)13-24-9-3-4-18(12-24)16-5-7-17(8-6-16)21(26)27/h5-8,10-11,18H,3-4,9,12-13H2,1-2H3,(H,26,27)
InChIKeyNBPDWPGVMCUMPO-UHFFFAOYSA-N
XLogP3.42
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid with MolForge

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Related Compounds

4-[(3R)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 97188266
5,7-dimethyl-3-[[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine
CID 110106306
5,7-dimethyl-3-[[3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine
CID 77098483
N-[2-[(3R)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]ethyl]acetamide
CID 95230082
4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
CID 72904029
4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201982
5,7-dimethyl-3-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine
CID 125027023
5,7-dimethyl-3-[[(3S)-3-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine
CID 124973365
1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 127247823
3-[(4-cyclohexylpiperazin-1-yl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 77083067
1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 56709167
4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72878672

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid (CID 72844801) is 4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid is Cc1cc(C)n2ncc(CN3CCCC(c4ccc(C(=O)O)cc4)C3)c2n1.
What is the InChIKey of 4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid?
The InChIKey is NBPDWPGVMCUMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-10-15(2)25-20(23-14)19(11-22-25)13-24-9-3-4-18(12-24)16-5-7-17(8-6-16)21(26)27/h5-8,10-11,18H,3-4,9,12-13H2,1-2H3,(H,26,27).
What are the key properties of 4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid?
4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid has a molecular weight of 364.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72844801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).