1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid

C21H18ClN5O4 — CID 24960574

About 1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid

1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid (PubChem CID 24960574) has the molecular formula C21H18ClN5O4 and a molecular weight of 439.86 g/mol. Its IUPAC name is 1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
• PubChem CID: 24960574
• Molecular Formula: C21H18ClN5O4
• Molecular Weight: 439.86 g/mol
• Exact Mass: 439.10
• IUPAC Name: 1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
• SMILES: CC(C)Oc1ncc(-c2nc(-c3ccc(Cn4ccc(C(=O)O)n4)cc3)no2)cc1Cl
• InChI: InChI=1S/C21H18ClN5O4/c1-12(2)30-20-16(22)9-15(10-23-20)19-24-18(26-31-19)14-5-3-13(4-6-14)11-27-8-7-17(25-27)21(28)29/h3-10,12H,11H2,1-2H3,(H,28,29)
• InChIKey: QEHCNYXCSWKYIT-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 116.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.86
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid?

The IUPAC name of 1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid (CID 24960574) is 1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid is CC(C)Oc1ncc(-c2nc(-c3ccc(Cn4ccc(C(=O)O)n4)cc3)no2)cc1Cl.

What is the InChIKey of 1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid?

The InChIKey is QEHCNYXCSWKYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4/c1-12(2)30-20-16(22)9-15(10-23-20)19-24-18(26-31-19)14-5-3-13(4-6-14)11-27-8-7-17(25-27)21(28)29/h3-10,12H,11H2,1-2H3,(H,28,29).

What are the key properties of 1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid?

1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 439.86 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 24960574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).