(4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C25H19BrN4O2 — CID 126131250

About (4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 126131250) has the molecular formula C25H19BrN4O2 and a molecular weight of 487.36 g/mol. Its IUPAC name is (4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 126131250
• Molecular Formula: C25H19BrN4O2
• Molecular Weight: 487.36 g/mol
• Exact Mass: 486.07
• IUPAC Name: (4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: Cc1[nH]nc2c1[C@@H](c1ccc(OCc3ccc4ccccc4c3)c(Br)c1)C(C#N)=C(N)O2
• InChI: InChI=1S/C25H19BrN4O2/c1-14-22-23(19(12-27)24(28)32-25(22)30-29-14)18-8-9-21(20(26)11-18)31-13-15-6-7-16-4-2-3-5-17(16)10-15/h2-11,23H,13,28H2,1H3,(H,29,30)/t23-/m0/s1
• InChIKey: CKLBEKNZXUBYNZ-QHCPKHFHSA-N
• XLogP: 5.43
• TPSA: 96.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.36
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of (4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 126131250) is (4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

What is the SMILES notation for (4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The canonical SMILES for (4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1[C@@H](c1ccc(OCc3ccc4ccccc4c3)c(Br)c1)C(C#N)=C(N)O2.

What is the InChIKey of (4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The InChIKey is CKLBEKNZXUBYNZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H19BrN4O2/c1-14-22-23(19(12-27)24(28)32-25(22)30-29-14)18-8-9-21(20(26)11-18)31-13-15-6-7-16-4-2-3-5-17(16)10-15/h2-11,23H,13,28H2,1H3,(H,29,30)/t23-/m0/s1.

What are the key properties of (4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

(4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 487.36 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 126131250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).