(7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

C16H17N3O3 — CID 135968810

IUPAC(7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCCc1nn2c(c1-c1ccc(C)cc1)NC(=O)C[C@H]2C(=O)O
InChIInChI=1S/C16H17N3O3/c1-3-11-14(10-6-4-9(2)5-7-10)15-17-13(20)8-12(16(21)22)19(15)18-11/h4-7,12H,3,8H2,1-2H3,(H,17,20)(H,21,22)/t12-/m0/s1
InChIKeyKBWGHDKMLRGIMS-LBPRGKRZSA-N
MW299.33 g/mol
LogP2.39
Rot. Bonds3

About (7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

(7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 135968810) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name(7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID135968810
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCCc1nn2c(c1-c1ccc(C)cc1)NC(=O)C[C@H]2C(=O)O
InChIInChI=1S/C16H17N3O3/c1-3-11-14(10-6-4-9(2)5-7-10)15-17-13(20)8-12(16(21)22)19(15)18-11/h4-7,12H,3,8H2,1-2H3,(H,17,20)(H,21,22)/t12-/m0/s1
InChIKeyKBWGHDKMLRGIMS-LBPRGKRZSA-N
XLogP2.39
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of (7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 135968810) is (7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for (7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for (7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is CCc1nn2c(c1-c1ccc(C)cc1)NC(=O)C[C@H]2C(=O)O.
What is the InChIKey of (7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is KBWGHDKMLRGIMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-3-11-14(10-6-4-9(2)5-7-10)15-17-13(20)8-12(16(21)22)19(15)18-11/h4-7,12H,3,8H2,1-2H3,(H,17,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
(7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 135968810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).