3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

C19H20ClN3O2 — CID 16641332

IUPAC3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCCc1nn2c(C)c(CCC(=O)O)c(C)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O2/c1-4-16-18(13-5-7-14(20)8-6-13)19-21-11(2)15(9-10-17(24)25)12(3)23(19)22-16/h5-8H,4,9-10H2,1-3H3,(H,24,25)
InChIKeyPUKKHBCMQCBPHQ-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.25
Rot. Bonds5

About 3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid (PubChem CID 16641332) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
PubChem CID16641332
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCCc1nn2c(C)c(CCC(=O)O)c(C)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O2/c1-4-16-18(13-5-7-14(20)8-6-13)19-21-11(2)15(9-10-17(24)25)12(3)23(19)22-16/h5-8H,4,9-10H2,1-3H3,(H,24,25)
InChIKeyPUKKHBCMQCBPHQ-UHFFFAOYSA-N
XLogP4.25
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The IUPAC name of 3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid (CID 16641332) is 3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid is CCc1nn2c(C)c(CCC(=O)O)c(C)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The InChIKey is PUKKHBCMQCBPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-4-16-18(13-5-7-14(20)8-6-13)19-21-11(2)15(9-10-17(24)25)12(3)23(19)22-16/h5-8H,4,9-10H2,1-3H3,(H,24,25).
What are the key properties of 3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid has a molecular weight of 357.84 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 16641332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).