5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide

C24H30N6O4 — CID 138734922

About 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 138734922) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 138734922
• Molecular Formula: C24H30N6O4
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.23
• IUPAC Name: 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
• SMILES: COc1cc(C#Cc2nn([C@H]3CCN(C(=O)/C=C/CN(C)C)C3)c(N)c2C(N)=O)cc(OC)c1
• InChI: InChI=1S/C24H30N6O4/c1-28(2)10-5-6-21(31)29-11-9-17(15-29)30-23(25)22(24(26)32)20(27-30)8-7-16-12-18(33-3)14-19(13-16)34-4/h5-6,12-14,17H,9-11,15,25H2,1-4H3,(H2,26,32)/b6-5+/t17-/m0/s1
• InChIKey: SVWVQLLEQHHYGA-RTRPANQVSA-N
• XLogP: 0.87
• TPSA: 128.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 138734922) is 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide is COc1cc(C#Cc2nn([C@H]3CCN(C(=O)/C=C/CN(C)C)C3)c(N)c2C(N)=O)cc(OC)c1.

What is the InChIKey of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide?

The InChIKey is SVWVQLLEQHHYGA-RTRPANQVSA-N. The full InChI is InChI=1S/C24H30N6O4/c1-28(2)10-5-6-21(31)29-11-9-17(15-29)30-23(25)22(24(26)32)20(27-30)8-7-16-12-18(33-3)14-19(13-16)34-4/h5-6,12-14,17H,9-11,15,25H2,1-4H3,(H2,26,32)/b6-5+/t17-/m0/s1.

What are the key properties of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide?

5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 138734922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).