methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate

C21H18N4O3S — CID 2946582

IUPACmethyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cc(C)sc4C)c32)cc1
InChIInChI=1S/C21H18N4O3S/c1-10-8-14(11(2)29-10)18-17-16(12-4-6-13(7-5-12)21(26)27-3)15(9-22)19(23)28-20(17)25-24-18/h4-8,16H,23H2,1-3H3,(H,24,25)
InChIKeyLDBYMSVMYBKJLX-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.76
Rot. Bonds3

About methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate

methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate (PubChem CID 2946582) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
PubChem CID2946582
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Namemethyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cc(C)sc4C)c32)cc1
InChIInChI=1S/C21H18N4O3S/c1-10-8-14(11(2)29-10)18-17-16(12-4-6-13(7-5-12)21(26)27-3)15(9-22)19(23)28-20(17)25-24-18/h4-8,16H,23H2,1-3H3,(H,24,25)
InChIKeyLDBYMSVMYBKJLX-UHFFFAOYSA-N
XLogP3.76
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[(4R)-6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl]acetamide
CID 2196140
(4R)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-thiophen-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1297459
(4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-thiophen-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1297462
(4R)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(5-methylthiophen-2-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087906
methyl 4-[6-amino-5-cyano-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
CID 3814911
(4R)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087894
(4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087895
methyl 4-[(4R)-6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
CID 1419419
(4R)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(1H-indol-3-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1213891
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
6-amino-3-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155375
N-[4-(6-amino-5-cyano-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl]acetamide
CID 2946022

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate?
The IUPAC name of methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate (CID 2946582) is methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate is COC(=O)c1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cc(C)sc4C)c32)cc1.
What is the InChIKey of methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate?
The InChIKey is LDBYMSVMYBKJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-10-8-14(11(2)29-10)18-17-16(12-4-6-13(7-5-12)21(26)27-3)15(9-22)19(23)28-20(17)25-24-18/h4-8,16H,23H2,1-3H3,(H,24,25).
What are the key properties of methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate?
methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate has a molecular weight of 406.47 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate is sourced from PubChem (CID 2946582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).