3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C28H36N6O5 — CID 138734866

About 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 138734866) has the molecular formula C28H36N6O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 138734866
• Molecular Formula: C28H36N6O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.27
• IUPAC Name: 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NCCCN2CCOCC2)C1
• InChI: InChI=1S/C28H36N6O5/c1-4-25(35)33-11-8-21(19-33)34-28(30-9-5-10-32-12-14-39-15-13-32)26(27(29)36)24(31-34)7-6-20-16-22(37-2)18-23(17-20)38-3/h4,16-18,21,30H,1,5,8-15,19H2,2-3H3,(H2,29,36)/t21-/m0/s1
• InChIKey: UXLZHNSUMDHRJH-NRFANRHFSA-N
• XLogP: 1.49
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,5-dimethoxyphenyl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 138734866) is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

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

The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NCCCN2CCOCC2)C1.

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

The InChIKey is UXLZHNSUMDHRJH-NRFANRHFSA-N. The full InChI is InChI=1S/C28H36N6O5/c1-4-25(35)33-11-8-21(19-33)34-28(30-9-5-10-32-12-14-39-15-13-32)26(27(29)36)24(31-34)7-6-20-16-22(37-2)18-23(17-20)38-3/h4,16-18,21,30H,1,5,8-15,19H2,2-3H3,(H2,29,36)/t21-/m0/s1.

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

3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 138734866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).