7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C15H17ClN4O4 — CID 129117151

IUPAC7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC(=O)N1CCC(O[C@@H](C)c2c(C(=O)O)cnc3cc(Cl)nn23)C1
InChIInChI=1S/C15H17ClN4O4/c1-8(24-10-3-4-19(7-10)9(2)21)14-11(15(22)23)6-17-13-5-12(16)18-20(13)14/h5-6,8,10H,3-4,7H2,1-2H3,(H,22,23)/t8-,10?/m0/s1
InChIKeySMECETRFJCPXED-PEHGTWAWSA-N
MW352.78 g/mol
LogP1.78
Rot. Bonds4

About 7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid

7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 129117151) has the molecular formula C15H17ClN4O4 and a molecular weight of 352.78 g/mol. Its IUPAC name is 7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID129117151
Molecular FormulaC15H17ClN4O4
Molecular Weight352.78 g/mol
Exact Mass352.09
IUPAC Name7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC(=O)N1CCC(O[C@@H](C)c2c(C(=O)O)cnc3cc(Cl)nn23)C1
InChIInChI=1S/C15H17ClN4O4/c1-8(24-10-3-4-19(7-10)9(2)21)14-11(15(22)23)6-17-13-5-12(16)18-20(13)14/h5-6,8,10H,3-4,7H2,1-2H3,(H,22,23)/t8-,10?/m0/s1
InChIKeySMECETRFJCPXED-PEHGTWAWSA-N
XLogP1.78
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 129117151) is 7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC(=O)N1CCC(O[C@@H](C)c2c(C(=O)O)cnc3cc(Cl)nn23)C1.
What is the InChIKey of 7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is SMECETRFJCPXED-PEHGTWAWSA-N. The full InChI is InChI=1S/C15H17ClN4O4/c1-8(24-10-3-4-19(7-10)9(2)21)14-11(15(22)23)6-17-13-5-12(16)18-20(13)14/h5-6,8,10H,3-4,7H2,1-2H3,(H,22,23)/t8-,10?/m0/s1.
What are the key properties of 7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 352.78 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 129117151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).