5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C18H16N4O4 — CID 69275035

IUPAC5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCc1cc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)nc2cc(C(=O)O)nn12
InChIInChI=1S/C18H16N4O4/c1-9-6-12(19-15-8-13(18(25)26)21-22(9)15)17(24)20-16-11-5-3-2-4-10(11)7-14(16)23/h2-6,8,14,16,23H,7H2,1H3,(H,20,24)(H,25,26)/t14-,16+/m0/s1
InChIKeyLSYUBTTZHIVAEB-GOEBONIOSA-N
MW352.35 g/mol
LogP1.12
Rot. Bonds3

About 5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 69275035) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID69275035
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCc1cc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)nc2cc(C(=O)O)nn12
InChIInChI=1S/C18H16N4O4/c1-9-6-12(19-15-8-13(18(25)26)21-22(9)15)17(24)20-16-11-5-3-2-4-10(11)7-14(16)23/h2-6,8,14,16,23H,7H2,1H3,(H,20,24)(H,25,26)/t14-,16+/m0/s1
InChIKeyLSYUBTTZHIVAEB-GOEBONIOSA-N
XLogP1.12
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 69275035) is 5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid is Cc1cc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)nc2cc(C(=O)O)nn12.
What is the InChIKey of 5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is LSYUBTTZHIVAEB-GOEBONIOSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-9-6-12(19-15-8-13(18(25)26)21-22(9)15)17(24)20-16-11-5-3-2-4-10(11)7-14(16)23/h2-6,8,14,16,23H,7H2,1H3,(H,20,24)(H,25,26)/t14-,16+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 352.35 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 69275035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).