6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C16H14ClN3O2 — CID 4101222

IUPAC6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1nc2c(C(=O)O)cnn2c(C)c1Cc1cccc(Cl)c1
InChIInChI=1S/C16H14ClN3O2/c1-9-13(7-11-4-3-5-12(17)6-11)10(2)20-15(19-9)14(8-18-20)16(21)22/h3-6,8H,7H2,1-2H3,(H,21,22)
InChIKeyHOJNLHIRXLVJJM-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.29
Rot. Bonds3

About 6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 4101222) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID4101222
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1nc2c(C(=O)O)cnn2c(C)c1Cc1cccc(Cl)c1
InChIInChI=1S/C16H14ClN3O2/c1-9-13(7-11-4-3-5-12(17)6-11)10(2)20-15(19-9)14(8-18-20)16(21)22/h3-6,8H,7H2,1-2H3,(H,21,22)
InChIKeyHOJNLHIRXLVJJM-UHFFFAOYSA-N
XLogP3.29
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 4101222) is 6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid is Cc1nc2c(C(=O)O)cnn2c(C)c1Cc1cccc(Cl)c1.
What is the InChIKey of 6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is HOJNLHIRXLVJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-9-13(7-11-4-3-5-12(17)6-11)10(2)20-15(19-9)14(8-18-20)16(21)22/h3-6,8H,7H2,1-2H3,(H,21,22).
What are the key properties of 6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 315.76 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 4101222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).