2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide

C23H20ClN5O4 — CID 5211274

IUPAC2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(Cl)c2)ccc1OCC(N)=O
InChIInChI=1S/C23H20ClN5O4/c1-12-20-21(13-6-7-17(18(8-13)31-2)32-11-19(26)30)16(10-25)22(27)33-23(20)29(28-12)15-5-3-4-14(24)9-15/h3-9,21H,11,27H2,1-2H3,(H2,26,30)
InChIKeyUMVKJVYYIQOZRS-UHFFFAOYSA-N
MW465.90 g/mol
LogP2.92
Rot. Bonds6

About 2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide

2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide (PubChem CID 5211274) has the molecular formula C23H20ClN5O4 and a molecular weight of 465.90 g/mol. Its IUPAC name is 2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
PubChem CID5211274
Molecular FormulaC23H20ClN5O4
Molecular Weight465.90 g/mol
Exact Mass465.12
IUPAC Name2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(Cl)c2)ccc1OCC(N)=O
InChIInChI=1S/C23H20ClN5O4/c1-12-20-21(13-6-7-17(18(8-13)31-2)32-11-19(26)30)16(10-25)22(27)33-23(20)29(28-12)15-5-3-4-14(24)9-15/h3-9,21H,11,27H2,1-2H3,(H2,26,30)
InChIKeyUMVKJVYYIQOZRS-UHFFFAOYSA-N
XLogP2.92
TPSA138.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.90
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-amino-5-cyano-3-methyl-1-(3-methylphenyl)-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
CID 19616860
3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
CID 50888849
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 985552
(4R)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2196634
(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983486
(4R)-6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983491
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114912
2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
CID 3116803
3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
CID 50888777
(4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 51391206
6-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334684
6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2910963

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide (CID 5211274) is 2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide is COc1cc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(Cl)c2)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide?
The InChIKey is UMVKJVYYIQOZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O4/c1-12-20-21(13-6-7-17(18(8-13)31-2)32-11-19(26)30)16(10-25)22(27)33-23(20)29(28-12)15-5-3-4-14(24)9-15/h3-9,21H,11,27H2,1-2H3,(H2,26,30).
What are the key properties of 2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide?
2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide has a molecular weight of 465.90 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 5211274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).