N-[1-(2,4-difluorocyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpyrazol-5-yl]-8-methylpyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C22H24F2N7O+ — CID 123634366

About N-[1-(2,4-difluorocyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpyrazol-5-yl]-8-methylpyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

N-[1-(2,4-difluorocyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpyrazol-5-yl]-8-methylpyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 123634366) has the molecular formula C22H24F2N7O+ and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[1-(2,4-difluorocyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpyrazol-5-yl]-8-methylpyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2,4-difluorocyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpyrazol-5-yl]-8-methylpyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 123634366
• Molecular Formula: C22H24F2N7O+
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.20
• IUPAC Name: N-[1-(2,4-difluorocyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpyrazol-5-yl]-8-methylpyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• SMILES: C[N+]12C=CC=NC1=C(C(=O)Nc1cc(C3CCNCC3)nn1C1=C(F)CC(F)C=C1)C=N2
• InChI: InChI=1S/C22H23F2N7O/c1-31-10-2-7-26-21(31)16(13-27-31)22(32)28-20-12-18(14-5-8-25-9-6-14)29-30(20)19-4-3-15(23)11-17(19)24/h2-4,7,10,12-15,25H,5-6,8-9,11H2,1H3/p+1
• InChIKey: PJXBVLFWOIFJRQ-UHFFFAOYSA-O
• XLogP: 2.98
• TPSA: 83.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorocyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpyrazol-5-yl]-8-methylpyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The IUPAC name of N-[1-(2,4-difluorocyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpyrazol-5-yl]-8-methylpyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 123634366) is N-[1-(2,4-difluorocyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpyrazol-5-yl]-8-methylpyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

What is the SMILES notation for N-[1-(2,4-difluorocyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpyrazol-5-yl]-8-methylpyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The canonical SMILES for N-[1-(2,4-difluorocyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpyrazol-5-yl]-8-methylpyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is C[N+]12C=CC=NC1=C(C(=O)Nc1cc(C3CCNCC3)nn1C1=C(F)CC(F)C=C1)C=N2.

What is the InChIKey of N-[1-(2,4-difluorocyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpyrazol-5-yl]-8-methylpyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The InChIKey is PJXBVLFWOIFJRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23F2N7O/c1-31-10-2-7-26-21(31)16(13-27-31)22(32)28-20-12-18(14-5-8-25-9-6-14)29-30(20)19-4-3-15(23)11-17(19)24/h2-4,7,10,12-15,25H,5-6,8-9,11H2,1H3/p+1.

What are the key properties of N-[1-(2,4-difluorocyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpyrazol-5-yl]-8-methylpyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

N-[1-(2,4-difluorocyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpyrazol-5-yl]-8-methylpyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,4-difluorocyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpyrazol-5-yl]-8-methylpyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 123634366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).