2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C12H14ClN3O4 — CID 129072274

IUPAC2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCO[C@H](c1c(C(=O)O)cnc2cc(Cl)nn12)[C@@H](C)OC
InChIInChI=1S/C12H14ClN3O4/c1-6(19-2)11(20-3)10-7(12(17)18)5-14-9-4-8(13)15-16(9)10/h4-6,11H,1-3H3,(H,17,18)/t6-,11+/m1/s1
InChIKeyCZTYWJCBTBTGFA-KBUNVGBDSA-N
MW299.71 g/mol
LogP1.80
Rot. Bonds5

About 2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 129072274) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID129072274
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCO[C@H](c1c(C(=O)O)cnc2cc(Cl)nn12)[C@@H](C)OC
InChIInChI=1S/C12H14ClN3O4/c1-6(19-2)11(20-3)10-7(12(17)18)5-14-9-4-8(13)15-16(9)10/h4-6,11H,1-3H3,(H,17,18)/t6-,11+/m1/s1
InChIKeyCZTYWJCBTBTGFA-KBUNVGBDSA-N
XLogP1.80
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 129072274) is 2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is CO[C@H](c1c(C(=O)O)cnc2cc(Cl)nn12)[C@@H](C)OC.
What is the InChIKey of 2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is CZTYWJCBTBTGFA-KBUNVGBDSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-6(19-2)11(20-3)10-7(12(17)18)5-14-9-4-8(13)15-16(9)10/h4-6,11H,1-3H3,(H,17,18)/t6-,11+/m1/s1.
What are the key properties of 2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 299.71 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 129072274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).