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

C17H15FN4O4 — CID 70947834

IUPAC3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESO=C(N[C@H]1C2C=CC=CC2C[C@H]1O)c1cc(C(=O)O)n2ncc(F)c2n1
InChIInChI=1S/C17H15FN4O4/c18-10-7-19-22-12(17(25)26)6-11(20-15(10)22)16(24)21-14-9-4-2-1-3-8(9)5-13(14)23/h1-4,6-9,13-14,23H,5H2,(H,21,24)(H,25,26)/t8?,9?,13-,14+/m1/s1
InChIKeyGTPFWCKHZROHQF-YJBSTTGXSA-N
MW358.33 g/mol
LogP0.79
Rot. Bonds3

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

3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 70947834) has the molecular formula C17H15FN4O4 and a molecular weight of 358.33 g/mol. Its IUPAC name is 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID70947834
Molecular FormulaC17H15FN4O4
Molecular Weight358.33 g/mol
Exact Mass358.11
IUPAC Name3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESO=C(N[C@H]1C2C=CC=CC2C[C@H]1O)c1cc(C(=O)O)n2ncc(F)c2n1
InChIInChI=1S/C17H15FN4O4/c18-10-7-19-22-12(17(25)26)6-11(20-15(10)22)16(24)21-14-9-4-2-1-3-8(9)5-13(14)23/h1-4,6-9,13-14,23H,5H2,(H,21,24)(H,25,26)/t8?,9?,13-,14+/m1/s1
InChIKeyGTPFWCKHZROHQF-YJBSTTGXSA-N
XLogP0.79
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 70947834) is 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is O=C(N[C@H]1C2C=CC=CC2C[C@H]1O)c1cc(C(=O)O)n2ncc(F)c2n1.
What is the InChIKey of 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is GTPFWCKHZROHQF-YJBSTTGXSA-N. The full InChI is InChI=1S/C17H15FN4O4/c18-10-7-19-22-12(17(25)26)6-11(20-15(10)22)16(24)21-14-9-4-2-1-3-8(9)5-13(14)23/h1-4,6-9,13-14,23H,5H2,(H,21,24)(H,25,26)/t8?,9?,13-,14+/m1/s1.
What are the key properties of 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 358.33 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 70947834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).