methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C32H31N3O4 — CID 78057947

About methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 78057947) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 78057947
• Molecular Formula: C32H31N3O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.23
• IUPAC Name: methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(c2ccc(-c3ccc(-c4cnn(C5CC5)c4NC(=O)OC(C)c4ccccc4)cc3)cc2)CC1
• InChI: InChI=1S/C32H31N3O4/c1-21(22-6-4-3-5-7-22)39-31(37)34-29-28(20-33-35(29)27-16-17-27)25-10-8-23(9-11-25)24-12-14-26(15-13-24)32(18-19-32)30(36)38-2/h3-15,20-21,27H,16-19H2,1-2H3,(H,34,37)
• InChIKey: CUEBSSSSFLOGOO-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 78057947) is methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4cnn(C5CC5)c4NC(=O)OC(C)c4ccccc4)cc3)cc2)CC1.

What is the InChIKey of methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is CUEBSSSSFLOGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-21(22-6-4-3-5-7-22)39-31(37)34-29-28(20-33-35(29)27-16-17-27)25-10-8-23(9-11-25)24-12-14-26(15-13-24)32(18-19-32)30(36)38-2/h3-15,20-21,27H,16-19H2,1-2H3,(H,34,37).

What are the key properties of methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 78057947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).