(4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C23H20Cl2N4O3 — CID 126152059

About (4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 126152059) has the molecular formula C23H20Cl2N4O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is (4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 126152059
• Molecular Formula: C23H20Cl2N4O3
• Molecular Weight: 471.34 g/mol
• Exact Mass: 470.09
• IUPAC Name: (4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: CCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H20Cl2N4O3/c1-3-30-19-9-14(5-7-18(19)31-11-13-4-6-16(24)17(25)8-13)21-15(10-26)22(27)32-23-20(21)12(2)28-29-23/h4-9,21H,3,11,27H2,1-2H3,(H,28,29)/t21-/m0/s1
• InChIKey: QYBOXSATGJHSKB-NRFANRHFSA-N
• XLogP: 5.22
• TPSA: 106.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.34
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of (4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 126152059) is (4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

What is the SMILES notation for (4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The canonical SMILES for (4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)ccc1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The InChIKey is QYBOXSATGJHSKB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20Cl2N4O3/c1-3-30-19-9-14(5-7-18(19)31-11-13-4-6-16(24)17(25)8-13)21-15(10-26)22(27)32-23-20(21)12(2)28-29-23/h4-9,21H,3,11,27H2,1-2H3,(H,28,29)/t21-/m0/s1.

What are the key properties of (4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

(4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 471.34 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 126152059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).