6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C20H15ClN4OS — CID 4088030

IUPAC6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4Cl)c32)cc1
InChIInChI=1S/C20H15ClN4OS/c1-27-12-8-6-11(7-9-12)16-14(10-22)19(23)26-20-17(16)18(24-25-20)13-4-2-3-5-15(13)21/h2-9,16H,23H2,1H3,(H,24,25)
InChIKeyJXIAPMWQLRYTGZ-UHFFFAOYSA-N
MW394.89 g/mol
LogP4.67
Rot. Bonds3

About 6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 4088030) has the molecular formula C20H15ClN4OS and a molecular weight of 394.89 g/mol. Its IUPAC name is 6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID4088030
Molecular FormulaC20H15ClN4OS
Molecular Weight394.89 g/mol
Exact Mass394.07
IUPAC Name6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4Cl)c32)cc1
InChIInChI=1S/C20H15ClN4OS/c1-27-12-8-6-11(7-9-12)16-14(10-22)19(23)26-20-17(16)18(24-25-20)13-4-2-3-5-15(13)21/h2-9,16H,23H2,1H3,(H,24,25)
InChIKeyJXIAPMWQLRYTGZ-UHFFFAOYSA-N
XLogP4.67
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.89
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1322829
(4R)-6-amino-4-(4-ethylphenyl)-3-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40552727
6-amino-4-[4-(dimethylamino)phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3987344
6-amino-4-(4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3125753
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
6-amino-3-(2-fluorophenyl)-4-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4258752
(4S)-6-amino-4-(4-fluorophenyl)-3-pyridin-4-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 704764
(4R)-6-amino-4-(2,3-dichlorophenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1115061
(4R)-6-amino-4-(4-tert-butylphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006103
(4R)-6-amino-4-(3-bromo-4-fluorophenyl)-3-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1340143
6-amino-3-ethyl-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156166
6-amino-4-(4-propan-2-ylphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155323

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 4088030) is 6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CSc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4Cl)c32)cc1.
What is the InChIKey of 6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is JXIAPMWQLRYTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4OS/c1-27-12-8-6-11(7-9-12)16-14(10-22)19(23)26-20-17(16)18(24-25-20)13-4-2-3-5-15(13)21/h2-9,16H,23H2,1H3,(H,24,25).
What are the key properties of 6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 394.89 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 4088030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).