(4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C20H14ClFN4O — CID 1261678

About (4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

(4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 1261678) has the molecular formula C20H14ClFN4O and a molecular weight of 380.81 g/mol. Its IUPAC name is (4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 1261678
• Molecular Formula: C20H14ClFN4O
• Molecular Weight: 380.81 g/mol
• Exact Mass: 380.08
• IUPAC Name: (4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: Cc1nn(-c2ccc(F)cc2)c2c1[C@H](c1cccc(Cl)c1)C(C#N)=C(N)O2
• InChI: InChI=1S/C20H14ClFN4O/c1-11-17-18(12-3-2-4-13(21)9-12)16(10-23)19(24)27-20(17)26(25-11)15-7-5-14(22)6-8-15/h2-9,18H,24H2,1H3/t18-/m1/s1
• InChIKey: HAFWZQLHHUVTBY-GOSISDBHSA-N
• XLogP: 4.19
• TPSA: 76.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.81
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of (4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 1261678) is (4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

What is the SMILES notation for (4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The canonical SMILES for (4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2ccc(F)cc2)c2c1[C@H](c1cccc(Cl)c1)C(C#N)=C(N)O2.

What is the InChIKey of (4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The InChIKey is HAFWZQLHHUVTBY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H14ClFN4O/c1-11-17-18(12-3-2-4-13(21)9-12)16(10-23)19(24)27-20(17)26(25-11)15-7-5-14(22)6-8-15/h2-9,18H,24H2,1H3/t18-/m1/s1.

What are the key properties of (4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

(4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 380.81 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 1261678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).