(4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C18H17BrN4O3 — CID 126134358

About (4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 126134358) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is (4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 126134358
• Molecular Formula: C18H17BrN4O3
• Molecular Weight: 417.26 g/mol
• Exact Mass: 416.05
• IUPAC Name: (4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: C=CCOc1c(Br)cc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1OC
• InChI: InChI=1S/C18H17BrN4O3/c1-4-5-25-16-12(19)6-10(7-13(16)24-3)15-11(8-20)17(21)26-18-14(15)9(2)22-23-18/h4,6-7,15H,1,5,21H2,2-3H3,(H,22,23)/t15-/m1/s1
• InChIKey: IIKYUVJNTSDHBL-OAHLLOKOSA-N
• XLogP: 3.27
• TPSA: 106.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.26
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of (4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 126134358) is (4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

What is the SMILES notation for (4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The canonical SMILES for (4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is C=CCOc1c(Br)cc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1OC.

What is the InChIKey of (4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The InChIKey is IIKYUVJNTSDHBL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17BrN4O3/c1-4-5-25-16-12(19)6-10(7-13(16)24-3)15-11(8-20)17(21)26-18-14(15)9(2)22-23-18/h4,6-7,15H,1,5,21H2,2-3H3,(H,22,23)/t15-/m1/s1.

What are the key properties of (4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

(4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 417.26 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 126134358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).