5-[[2-chloro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid

C27H24ClN5O5 — CID 118456261

About 5-[[2-chloro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid

5-[[2-chloro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 118456261) has the molecular formula C27H24ClN5O5 and a molecular weight of 533.97 g/mol. Its IUPAC name is 5-[[2-chloro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-chloro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid
• PubChem CID: 118456261
• Molecular Formula: C27H24ClN5O5
• Molecular Weight: 533.97 g/mol
• Exact Mass: 533.15
• IUPAC Name: 5-[[2-chloro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)O)nn3-c3ccccc3)c2)n1
• InChI: InChI=1S/C27H24ClN5O5/c1-27(2,3)38-26(37)30-22-11-7-10-20(29-22)16-12-13-19(28)18(14-16)24(34)31-23-15-21(25(35)36)32-33(23)17-8-5-4-6-9-17/h4-15H,1-3H3,(H,31,34)(H,35,36)(H,29,30,37)
• InChIKey: WGEKQQRMUYVZGF-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.97
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid?

The IUPAC name of 5-[[2-chloro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid (CID 118456261) is 5-[[2-chloro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid.

What is the SMILES notation for 5-[[2-chloro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid?

The canonical SMILES for 5-[[2-chloro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid is CC(C)(C)OC(=O)Nc1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)O)nn3-c3ccccc3)c2)n1.

What is the InChIKey of 5-[[2-chloro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid?

The InChIKey is WGEKQQRMUYVZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O5/c1-27(2,3)38-26(37)30-22-11-7-10-20(29-22)16-12-13-19(28)18(14-16)24(34)31-23-15-21(25(35)36)32-33(23)17-8-5-4-6-9-17/h4-15H,1-3H3,(H,31,34)(H,35,36)(H,29,30,37).

What are the key properties of 5-[[2-chloro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid?

5-[[2-chloro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 533.97 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-chloro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 118456261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).