1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid

C27H24N4O4 — CID 172761694

About 1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 172761694) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 172761694
• Molecular Formula: C27H24N4O4
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.18
• IUPAC Name: 1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@@H](OC(=O)Nc1cc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)nc2)[nH]n1)c1ccccc1
• InChI: InChI=1S/C27H24N4O4/c1-17(18-5-3-2-4-6-18)35-26(34)29-24-15-23(30-31-24)20-9-12-22(28-16-20)19-7-10-21(11-8-19)27(13-14-27)25(32)33/h2-12,15-17H,13-14H2,1H3,(H,32,33)(H2,29,30,31,34)/t17-/m1/s1
• InChIKey: LTSZMAYWPFVKHH-QGZVFWFLSA-N
• XLogP: 5.56
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (CID 172761694) is 1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1cc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)nc2)[nH]n1)c1ccccc1.

What is the InChIKey of 1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is LTSZMAYWPFVKHH-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-17(18-5-3-2-4-6-18)35-26(34)29-24-15-23(30-31-24)20-9-12-22(28-16-20)19-7-10-21(11-8-19)27(13-14-27)25(32)33/h2-12,15-17H,13-14H2,1H3,(H,32,33)(H2,29,30,31,34)/t17-/m1/s1.

What are the key properties of 1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 468.51 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 172761694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).