ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate

C33H37N5O5 — CID 118408451

About ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate

ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate (PubChem CID 118408451) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate
• PubChem CID: 118408451
• Molecular Formula: C33H37N5O5
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.28
• IUPAC Name: ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(OCc3ccc(C4CC4)cc3)cc2)c(-c2ccncn2)nn1CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H37N5O5/c1-5-41-31(39)30-28(25-12-14-26(15-13-25)42-20-22-6-8-23(9-7-22)24-10-11-24)29(27-16-17-34-21-36-27)37-38(30)19-18-35-32(40)43-33(2,3)4/h6-9,12-17,21,24H,5,10-11,18-20H2,1-4H3,(H,35,40)
• InChIKey: XPZRWKHNQYXVTM-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate?

The IUPAC name of ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate (CID 118408451) is ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate.

What is the SMILES notation for ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate?

The canonical SMILES for ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate is CCOC(=O)c1c(-c2ccc(OCc3ccc(C4CC4)cc3)cc2)c(-c2ccncn2)nn1CCNC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate?

The InChIKey is XPZRWKHNQYXVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-5-41-31(39)30-28(25-12-14-26(15-13-25)42-20-22-6-8-23(9-7-22)24-10-11-24)29(27-16-17-34-21-36-27)37-38(30)19-18-35-32(40)43-33(2,3)4/h6-9,12-17,21,24H,5,10-11,18-20H2,1-4H3,(H,35,40).

What are the key properties of ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate?

ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate has a molecular weight of 583.69 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate is sourced from PubChem (CID 118408451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).