3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

C13H12ClN5O2 — CID 44822347

IUPAC3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCc1nn(C)cc1-c1cc(C(=O)O)n2nc(C)c(Cl)c2n1
InChIInChI=1S/C13H12ClN5O2/c1-6-8(5-18(3)16-6)9-4-10(13(20)21)19-12(15-9)11(14)7(2)17-19/h4-5H,1-3H3,(H,20,21)
InChIKeyYPPIMWGJHCOKDT-UHFFFAOYSA-N
MW305.73 g/mol
LogP2.10
Rot. Bonds2

About 3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 44822347) has the molecular formula C13H12ClN5O2 and a molecular weight of 305.73 g/mol. Its IUPAC name is 3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID44822347
Molecular FormulaC13H12ClN5O2
Molecular Weight305.73 g/mol
Exact Mass305.07
IUPAC Name3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCc1nn(C)cc1-c1cc(C(=O)O)n2nc(C)c(Cl)c2n1
InChIInChI=1S/C13H12ClN5O2/c1-6-8(5-18(3)16-6)9-4-10(13(20)21)19-12(15-9)11(14)7(2)17-19/h4-5H,1-3H3,(H,20,21)
InChIKeyYPPIMWGJHCOKDT-UHFFFAOYSA-N
XLogP2.10
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 44822347) is 3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid is Cc1nn(C)cc1-c1cc(C(=O)O)n2nc(C)c(Cl)c2n1.
What is the InChIKey of 3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is YPPIMWGJHCOKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2/c1-6-8(5-18(3)16-6)9-4-10(13(20)21)19-12(15-9)11(14)7(2)17-19/h4-5H,1-3H3,(H,20,21).
What are the key properties of 3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 305.73 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 44822347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).