3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide

C28H36N6O3 — CID 160668948

About 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide

3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide (PubChem CID 160668948) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide
• PubChem CID: 160668948
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(CC)cc(OC)c3)c(C(N)=O)c2NCCN2CCCC2)C1
• InChI: InChI=1S/C28H36N6O3/c1-4-20-16-21(18-23(17-20)37-3)8-9-24-26(27(29)36)28(30-11-15-32-12-6-7-13-32)34(31-24)22-10-14-33(19-22)25(35)5-2/h5,16-18,22,30H,2,4,6-7,10-15,19H2,1,3H3,(H2,29,36)/t22-/m0/s1
• InChIKey: MNSXIZTZCPDBEY-QFIPXVFZSA-N
• XLogP: 2.42
• TPSA: 105.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide?

The IUPAC name of 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide (CID 160668948) is 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide.

What is the SMILES notation for 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide?

The canonical SMILES for 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide is C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(CC)cc(OC)c3)c(C(N)=O)c2NCCN2CCCC2)C1.

What is the InChIKey of 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide?

The InChIKey is MNSXIZTZCPDBEY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-4-20-16-21(18-23(17-20)37-3)8-9-24-26(27(29)36)28(30-11-15-32-12-6-7-13-32)34(31-24)22-10-14-33(19-22)25(35)5-2/h5,16-18,22,30H,2,4,6-7,10-15,19H2,1,3H3,(H2,29,36)/t22-/m0/s1.

What are the key properties of 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide?

3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 160668948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).