N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane

C44H46FN11O3 — CID 160994176

About N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane

N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane (PubChem CID 160994176) has the molecular formula C44H46FN11O3 and a molecular weight of 795.92 g/mol. Its IUPAC name is N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane.

Molecular Properties

• Compound Name: N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane
• PubChem CID: 160994176
• Molecular Formula: C44H46FN11O3
• Molecular Weight: 795.92 g/mol
• Exact Mass: 795.38
• IUPAC Name: N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane
• SMILES: C.[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C#N)cc3)ccc2F)c1.[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)O)c1
• InChI: InChI=1S/C31H30FN7O.C12H12N4O2.CH4/c1-19-15-28(39(38-19)25-4-2-3-22(16-25)29(34)35)30(40)37-27-17-24(11-12-26(27)32)31(36,14-13-20-5-6-20)23-9-7-21(18-33)8-10-23;1-7-5-10(12(17)18)16(15-7)9-4-2-3-8(6-9)11(13)14;/h2-4,7-12,15-17,20H,5-6,13-14,36H2,1H3,(H3,34,35)(H,37,40);2-6H,1H3,(H3,13,14)(H,17,18);1H4
• InChIKey: TVAHYLLWJSWGGI-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 251.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.92
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane?

The IUPAC name of N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane (CID 160994176) is N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane.

What is the SMILES notation for N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane?

The canonical SMILES for N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane is C.[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C#N)cc3)ccc2F)c1.[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)O)c1.

What is the InChIKey of N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane?

The InChIKey is TVAHYLLWJSWGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O.C12H12N4O2.CH4/c1-19-15-28(39(38-19)25-4-2-3-22(16-25)29(34)35)30(40)37-27-17-24(11-12-26(27)32)31(36,14-13-20-5-6-20)23-9-7-21(18-33)8-10-23;1-7-5-10(12(17)18)16(15-7)9-4-2-3-8(6-9)11(13)14;/h2-4,7-12,15-17,20H,5-6,13-14,36H2,1H3,(H3,34,35)(H,37,40);2-6H,1H3,(H3,13,14)(H,17,18);1H4.

What are the key properties of N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane?

N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane has a molecular weight of 795.92 g/mol, XLogP of 6.92, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane is sourced from PubChem (CID 160994176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).