6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C22H19BrN4O3 — CID 3499385

IUPAC6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H19BrN4O3/c1-12-19-20(15(10-24)21(25)30-22(19)27-26-12)14-8-17(28-2)18(9-16(14)23)29-11-13-6-4-3-5-7-13/h3-9,20H,11,25H2,1-2H3,(H,26,27)
InChIKeySJSZZDUWWDLHSK-UHFFFAOYSA-N
MW467.32 g/mol
LogP4.29
Rot. Bonds5

About 6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 3499385) has the molecular formula C22H19BrN4O3 and a molecular weight of 467.32 g/mol. Its IUPAC name is 6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID3499385
Molecular FormulaC22H19BrN4O3
Molecular Weight467.32 g/mol
Exact Mass466.06
IUPAC Name6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H19BrN4O3/c1-12-19-20(15(10-24)21(25)30-22(19)27-26-12)14-8-17(28-2)18(9-16(14)23)29-11-13-6-4-3-5-7-13/h3-9,20H,11,25H2,1-2H3,(H,26,27)
InChIKeySJSZZDUWWDLHSK-UHFFFAOYSA-N
XLogP4.29
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126152089
(4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1418139
(4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 28700971
6-amino-4-[2-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2943673
(4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126134853
(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-(2-chloro-4,5-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 893876
6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2946555
(4S)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2197057
(4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126141830
6-amino-4-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 177379140
(4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126131250

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 3499385) is 6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is SJSZZDUWWDLHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O3/c1-12-19-20(15(10-24)21(25)30-22(19)27-26-12)14-8-17(28-2)18(9-16(14)23)29-11-13-6-4-3-5-7-13/h3-9,20H,11,25H2,1-2H3,(H,26,27).
What are the key properties of 6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 467.32 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 3499385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).