N-[(2S)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide

C22H20N6O2 — CID 52919708

About N-[(2S)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide

N-[(2S)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 52919708) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(2S)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
• PubChem CID: 52919708
• Molecular Formula: C22H20N6O2
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.16
• IUPAC Name: N-[(2S)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
• SMILES: Cc1cc(-c2ccn(C[C@H](C)NC(=O)c3cc(-c4ccco4)[nH]n3)n2)ccc1C#N
• InChI: InChI=1S/C22H20N6O2/c1-14-10-16(5-6-17(14)12-23)18-7-8-28(27-18)13-15(2)24-22(29)20-11-19(25-26-20)21-4-3-9-30-21/h3-11,15H,13H2,1-2H3,(H,24,29)(H,25,26)/t15-/m0/s1
• InChIKey: QVWWVSPZMVINKX-HNNXBMFYSA-N
• XLogP: 3.53
• TPSA: 112.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.44
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide (CID 52919708) is N-[(2S)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide is Cc1cc(-c2ccn(C[C@H](C)NC(=O)c3cc(-c4ccco4)[nH]n3)n2)ccc1C#N.

What is the InChIKey of N-[(2S)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?

The InChIKey is QVWWVSPZMVINKX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-14-10-16(5-6-17(14)12-23)18-7-8-28(27-18)13-15(2)24-22(29)20-11-19(25-26-20)21-4-3-9-30-21/h3-11,15H,13H2,1-2H3,(H,24,29)(H,25,26)/t15-/m0/s1.

What are the key properties of N-[(2S)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?

N-[(2S)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 52919708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).