3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid

C25H21N5O5 — CID 50888777

IUPAC3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(C(=O)O)c2)ccc1OCC#N
InChIInChI=1S/C25H21N5O5/c1-3-33-20-12-15(7-8-19(20)34-10-9-26)22-18(13-27)23(28)35-24-21(22)14(2)29-30(24)17-6-4-5-16(11-17)25(31)32/h4-8,11-12,22H,3,10,28H2,1-2H3,(H,31,32)
InChIKeyWUVITLDSUZLWAL-UHFFFAOYSA-N
MW471.47 g/mol
LogP3.40
Rot. Bonds7

About 3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid

3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid (PubChem CID 50888777) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
PubChem CID50888777
Molecular FormulaC25H21N5O5
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(C(=O)O)c2)ccc1OCC#N
InChIInChI=1S/C25H21N5O5/c1-3-33-20-12-15(7-8-19(20)34-10-9-26)22-18(13-27)23(28)35-24-21(22)14(2)29-30(24)17-6-4-5-16(11-17)25(31)32/h4-8,11-12,22H,3,10,28H2,1-2H3,(H,31,32)
InChIKeyWUVITLDSUZLWAL-UHFFFAOYSA-N
XLogP3.40
TPSA156.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid
CID 50888133
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-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
CID 50888109
2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
CID 5211274
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 985552
(4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1041826
(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983486
3-[6-amino-5-cyano-4-[5-(3-methoxycarbonylphenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
CID 50888118
3-[6-amino-5-cyano-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
CID 50888184
methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate
CID 1314330
6-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334684

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid (CID 50888777) is 3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid is CCOc1cc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(C(=O)O)c2)ccc1OCC#N.
What is the InChIKey of 3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
The InChIKey is WUVITLDSUZLWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5/c1-3-33-20-12-15(7-8-19(20)34-10-9-26)22-18(13-27)23(28)35-24-21(22)14(2)29-30(24)17-6-4-5-16(11-17)25(31)32/h4-8,11-12,22H,3,10,28H2,1-2H3,(H,31,32).
What are the key properties of 3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?
3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid has a molecular weight of 471.47 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 50888777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).