ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C31H28N4O3 — CID 158841087

About ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 158841087) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 158841087
• Molecular Formula: C31H28N4O3
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.22
• IUPAC Name: ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Cc4cccc(-n5cccn5)n4)cc3)cc2)CC1
• InChI: InChI=1S/C31H28N4O3/c1-3-37-30(36)31(16-17-31)25-14-12-23(13-15-25)22-8-10-24(11-9-22)29-27(21(2)34-38-29)20-26-6-4-7-28(33-26)35-19-5-18-32-35/h4-15,18-19H,3,16-17,20H2,1-2H3
• InChIKey: IYGGKUHVLPNMID-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 83.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 158841087) is ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Cc4cccc(-n5cccn5)n4)cc3)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is IYGGKUHVLPNMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-3-37-30(36)31(16-17-31)25-14-12-23(13-15-25)22-8-10-24(11-9-22)29-27(21(2)34-38-29)20-26-6-4-7-28(33-26)35-19-5-18-32-35/h4-15,18-19H,3,16-17,20H2,1-2H3.

What are the key properties of ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 158841087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).