N-[3-(difluoromethyl)-1-(4-prop-1-en-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H30F2N6O2 — CID 156523919

About N-[3-(difluoromethyl)-1-(4-prop-1-en-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-(4-prop-1-en-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 156523919) has the molecular formula C25H30F2N6O2 and a molecular weight of 484.55 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-(4-prop-1-en-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-(4-prop-1-en-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 156523919
• Molecular Formula: C25H30F2N6O2
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.24
• IUPAC Name: N-[3-(difluoromethyl)-1-(4-prop-1-en-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=C(C)C1CCC(n2cc(NC(=O)c3cnn4ccc(C5CCOCC5)nc34)c(C(F)F)n2)CC1
• InChI: InChI=1S/C25H30F2N6O2/c1-15(2)16-3-5-18(6-4-16)33-14-21(22(31-33)23(26)27)30-25(34)19-13-28-32-10-7-20(29-24(19)32)17-8-11-35-12-9-17/h7,10,13-14,16-18,23H,1,3-6,8-9,11-12H2,2H3,(H,30,34)
• InChIKey: RTSKOGYIIYXNEP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-(4-prop-1-en-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-(4-prop-1-en-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 156523919) is N-[3-(difluoromethyl)-1-(4-prop-1-en-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-(4-prop-1-en-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-(4-prop-1-en-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=C(C)C1CCC(n2cc(NC(=O)c3cnn4ccc(C5CCOCC5)nc34)c(C(F)F)n2)CC1.

What is the InChIKey of N-[3-(difluoromethyl)-1-(4-prop-1-en-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is RTSKOGYIIYXNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O2/c1-15(2)16-3-5-18(6-4-16)33-14-21(22(31-33)23(26)27)30-25(34)19-13-28-32-10-7-20(29-24(19)32)17-8-11-35-12-9-17/h7,10,13-14,16-18,23H,1,3-6,8-9,11-12H2,2H3,(H,30,34).

What are the key properties of N-[3-(difluoromethyl)-1-(4-prop-1-en-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-(4-prop-1-en-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 484.55 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-(4-prop-1-en-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 156523919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).