5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide

C23H27F2N5O3 — CID 123466666

About 5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide

5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide (PubChem CID 123466666) has the molecular formula C23H27F2N5O3 and a molecular weight of 459.50 g/mol. Its IUPAC name is 5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide
• PubChem CID: 123466666
• Molecular Formula: C23H27F2N5O3
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.21
• IUPAC Name: 5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CCC(C2CC2(C)n2nc(-c3ccc(OC(C)(F)F)cc3)c(C(N)=O)c2N)C1
• InChI: InChI=1S/C23H27F2N5O3/c1-4-17(31)29-10-9-14(12-29)16-11-22(16,2)30-20(26)18(21(27)32)19(28-30)13-5-7-15(8-6-13)33-23(3,24)25/h4-8,14,16H,1,9-12,26H2,2-3H3,(H2,27,32)
• InChIKey: UZHBYNKLVMOJHK-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 116.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide (CID 123466666) is 5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide is C=CC(=O)N1CCC(C2CC2(C)n2nc(-c3ccc(OC(C)(F)F)cc3)c(C(N)=O)c2N)C1.

What is the InChIKey of 5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide?

The InChIKey is UZHBYNKLVMOJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O3/c1-4-17(31)29-10-9-14(12-29)16-11-22(16,2)30-20(26)18(21(27)32)19(28-30)13-5-7-15(8-6-13)33-23(3,24)25/h4-8,14,16H,1,9-12,26H2,2-3H3,(H2,27,32).

What are the key properties of 5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide?

5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide is sourced from PubChem (CID 123466666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).