methyl 2-[[(Z)-1-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]but-1-en-2-yl]amino]prop-2-enoate

C22H29N3O4 — CID 155122484

About methyl 2-[[(Z)-1-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]but-1-en-2-yl]amino]prop-2-enoate

methyl 2-[[(Z)-1-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]but-1-en-2-yl]amino]prop-2-enoate (PubChem CID 155122484) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 2-[[(Z)-1-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]but-1-en-2-yl]amino]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 2-[[(Z)-1-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]but-1-en-2-yl]amino]prop-2-enoate
• PubChem CID: 155122484
• Molecular Formula: C22H29N3O4
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.22
• IUPAC Name: methyl 2-[[(Z)-1-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]but-1-en-2-yl]amino]prop-2-enoate
• SMILES: C=C(N/C(=C\c1c(COCc2ccc(OC)cc2)nn(C)c1C)CC)C(=O)OC
• InChI: InChI=1S/C22H29N3O4/c1-7-18(23-15(2)22(26)28-6)12-20-16(3)25(4)24-21(20)14-29-13-17-8-10-19(27-5)11-9-17/h8-12,23H,2,7,13-14H2,1,3-6H3/b18-12-
• InChIKey: IBJSQCKKYCNDSI-PDGQHHTCSA-N
• XLogP: 3.48
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-1-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]but-1-en-2-yl]amino]prop-2-enoate?

The IUPAC name of methyl 2-[[(Z)-1-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]but-1-en-2-yl]amino]prop-2-enoate (CID 155122484) is methyl 2-[[(Z)-1-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]but-1-en-2-yl]amino]prop-2-enoate.

What is the SMILES notation for methyl 2-[[(Z)-1-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]but-1-en-2-yl]amino]prop-2-enoate?

The canonical SMILES for methyl 2-[[(Z)-1-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]but-1-en-2-yl]amino]prop-2-enoate is C=C(N/C(=C\c1c(COCc2ccc(OC)cc2)nn(C)c1C)CC)C(=O)OC.

What is the InChIKey of methyl 2-[[(Z)-1-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]but-1-en-2-yl]amino]prop-2-enoate?

The InChIKey is IBJSQCKKYCNDSI-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-7-18(23-15(2)22(26)28-6)12-20-16(3)25(4)24-21(20)14-29-13-17-8-10-19(27-5)11-9-17/h8-12,23H,2,7,13-14H2,1,3-6H3/b18-12-.

What are the key properties of methyl 2-[[(Z)-1-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]but-1-en-2-yl]amino]prop-2-enoate?

methyl 2-[[(Z)-1-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]but-1-en-2-yl]amino]prop-2-enoate has a molecular weight of 399.49 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(Z)-1-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]but-1-en-2-yl]amino]prop-2-enoate is sourced from PubChem (CID 155122484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).