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

C20H14ClN5O3 — CID 1289656

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

(4S)-6-amino-4-(2-chloro-6-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 1289656) has the molecular formula C20H14ClN5O3 and a molecular weight of 407.82 g/mol. Its IUPAC name is (4S)-6-amino-4-(2-chloro-6-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-amino-4-(2-chloro-6-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 1289656
• Molecular Formula: C20H14ClN5O3
• Molecular Weight: 407.82 g/mol
• Exact Mass: 407.08
• IUPAC Name: (4S)-6-amino-4-(2-chloro-6-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: Cc1nn(-c2ccccc2)c2c1[C@H](c1c(Cl)cccc1[N+](=O)[O-])C(C#N)=C(N)O2
• InChI: InChI=1S/C20H14ClN5O3/c1-11-16-17(18-14(21)8-5-9-15(18)26(27)28)13(10-22)19(23)29-20(16)25(24-11)12-6-3-2-4-7-12/h2-9,17H,23H2,1H3/t17-/m1/s1
• InChIKey: VUGNTQIOXCQVAV-QGZVFWFLSA-N
• XLogP: 3.96
• TPSA: 120.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.82
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-6-amino-4-(2-chloro-6-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 1289656) is (4S)-6-amino-4-(2-chloro-6-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

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

The canonical SMILES for (4S)-6-amino-4-(2-chloro-6-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2ccccc2)c2c1[C@H](c1c(Cl)cccc1[N+](=O)[O-])C(C#N)=C(N)O2.

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

The InChIKey is VUGNTQIOXCQVAV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H14ClN5O3/c1-11-16-17(18-14(21)8-5-9-15(18)26(27)28)13(10-22)19(23)29-20(16)25(24-11)12-6-3-2-4-7-12/h2-9,17H,23H2,1H3/t17-/m1/s1.

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

(4S)-6-amino-4-(2-chloro-6-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 407.82 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-amino-4-(2-chloro-6-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 1289656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).