6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C21H19N5O2S — CID 658129

IUPAC6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CSc1ccccn1
InChIInChI=1S/C21H19N5O2S/c1-12-18-19(15(10-22)20(23)28-21(18)26-25-12)13-6-7-16(27-2)14(9-13)11-29-17-5-3-4-8-24-17/h3-9,19H,11,23H2,1-2H3,(H,25,26)
InChIKeyACKFVLRYTHEWLT-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.63
Rot. Bonds5

About 6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 658129) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID658129
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CSc1ccccn1
InChIInChI=1S/C21H19N5O2S/c1-12-18-19(15(10-22)20(23)28-21(18)26-25-12)13-6-7-16(27-2)14(9-13)11-29-17-5-3-4-8-24-17/h3-9,19H,11,23H2,1-2H3,(H,25,26)
InChIKeyACKFVLRYTHEWLT-UHFFFAOYSA-N
XLogP3.63
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-6-amino-4-[3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2200685
6-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4748015
(4S)-6-amino-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 951901
6-amino-4-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 5026508
6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2952452
(4S)-6-amino-4-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2201614
6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 43819102
2-[4-[(4S)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 1096163
6-amino-4-(2-methoxynaphthalen-1-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3818544
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
(4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 41005875
6-amino-4-(3-ethoxy-4-propoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3154779

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 658129) is 6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CSc1ccccn1.
What is the InChIKey of 6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is ACKFVLRYTHEWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-12-18-19(15(10-22)20(23)28-21(18)26-25-12)13-6-7-16(27-2)14(9-13)11-29-17-5-3-4-8-24-17/h3-9,19H,11,23H2,1-2H3,(H,25,26).
What are the key properties of 6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 405.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 658129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).