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

C28H36N6O4 — CID 160668949

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

3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-5-(2-morpholin-4-ylethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 160668949) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-5-(2-morpholin-4-ylethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-5-(2-morpholin-4-ylethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 160668949
• Molecular Formula: C28H36N6O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.28
• IUPAC Name: 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-5-(2-morpholin-4-ylethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(CC)cc(OC)c3)c(C(N)=O)c2NCCN2CCOCC2)C1
• InChI: InChI=1S/C28H36N6O4/c1-4-20-16-21(18-23(17-20)37-3)6-7-24-26(27(29)36)28(30-9-11-32-12-14-38-15-13-32)34(31-24)22-8-10-33(19-22)25(35)5-2/h5,16-18,22,30H,2,4,8-15,19H2,1,3H3,(H2,29,36)/t22-/m0/s1
• InChIKey: BWZOSGRUGMVULO-QFIPXVFZSA-N
• XLogP: 1.66
• TPSA: 114.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	1.66
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 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-5-(2-morpholin-4-ylethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-5-(2-morpholin-4-ylethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 160668949) is 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-5-(2-morpholin-4-ylethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

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

The canonical SMILES for 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-5-(2-morpholin-4-ylethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(CC)cc(OC)c3)c(C(N)=O)c2NCCN2CCOCC2)C1.

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

The InChIKey is BWZOSGRUGMVULO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-4-20-16-21(18-23(17-20)37-3)6-7-24-26(27(29)36)28(30-9-11-32-12-14-38-15-13-32)34(31-24)22-8-10-33(19-22)25(35)5-2/h5,16-18,22,30H,2,4,8-15,19H2,1,3H3,(H2,29,36)/t22-/m0/s1.

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

3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-5-(2-morpholin-4-ylethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-5-(2-morpholin-4-ylethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 160668949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).