5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C19H20ClFN4O2 — CID 15984004

About 5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 15984004) has the molecular formula C19H20ClFN4O2 and a molecular weight of 390.85 g/mol. Its IUPAC name is 5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 15984004
• Molecular Formula: C19H20ClFN4O2
• Molecular Weight: 390.85 g/mol
• Exact Mass: 390.13
• IUPAC Name: 5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: CC(C)[C@H](C)Nc1c(Cc2cccc(F)c2)c(Cl)nc2c(C(=O)O)cnn12
• InChI: InChI=1S/C19H20ClFN4O2/c1-10(2)11(3)23-17-14(8-12-5-4-6-13(21)7-12)16(20)24-18-15(19(26)27)9-22-25(17)18/h4-7,9-11,23H,8H2,1-3H3,(H,26,27)/t11-/m0/s1
• InChIKey: AWWYXGUTNBVRND-NSHDSACASA-N
• XLogP: 4.27
• TPSA: 79.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.85
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 15984004) is 5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CC(C)[C@H](C)Nc1c(Cc2cccc(F)c2)c(Cl)nc2c(C(=O)O)cnn12.

What is the InChIKey of 5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is AWWYXGUTNBVRND-NSHDSACASA-N. The full InChI is InChI=1S/C19H20ClFN4O2/c1-10(2)11(3)23-17-14(8-12-5-4-6-13(21)7-12)16(20)24-18-15(19(26)27)9-22-25(17)18/h4-7,9-11,23H,8H2,1-3H3,(H,26,27)/t11-/m0/s1.

What are the key properties of 5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 390.85 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 15984004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).