1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid

C24H27F3N4O5 — CID 117077804

About 1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid

1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid (PubChem CID 117077804) has the molecular formula C24H27F3N4O5 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid
• PubChem CID: 117077804
• Molecular Formula: C24H27F3N4O5
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.19
• IUPAC Name: 1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(CN(C(=O)Nc2ccc(-c3cn[nH]c3)cc2OC)C(C)C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H26N4O3.C2HF3O2/c1-15(2)26(14-16-6-5-7-19(10-16)28-3)22(27)25-20-9-8-17(11-21(20)29-4)18-12-23-24-13-18;3-2(4,5)1(6)7/h5-13,15H,14H2,1-4H3,(H,23,24)(H,25,27);(H,6,7)
• InChIKey: ICCMMJOFYPAAGT-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 116.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid (CID 117077804) is 1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid is COc1cccc(CN(C(=O)Nc2ccc(-c3cn[nH]c3)cc2OC)C(C)C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid?

The InChIKey is ICCMMJOFYPAAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3.C2HF3O2/c1-15(2)26(14-16-6-5-7-19(10-16)28-3)22(27)25-20-9-8-17(11-21(20)29-4)18-12-23-24-13-18;3-2(4,5)1(6)7/h5-13,15H,14H2,1-4H3,(H,23,24)(H,25,27);(H,6,7).

What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid?

1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid has a molecular weight of 508.50 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).