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

C28H22N4O4 — CID 3814911

IUPACmethyl 4-[6-amino-5-cyano-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(OCc5ccccc5)cc4)c32)cc1
InChIInChI=1S/C28H22N4O4/c1-34-28(33)20-9-7-18(8-10-20)23-22(15-29)26(30)36-27-24(23)25(31-32-27)19-11-13-21(14-12-19)35-16-17-5-3-2-4-6-17/h2-14,23H,16,30H2,1H3,(H,31,32)
InChIKeyMCIUHQLCSLCWDQ-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.66
Rot. Bonds6

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

methyl 4-[6-amino-5-cyano-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate (PubChem CID 3814911) has the molecular formula C28H22N4O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is methyl 4-[6-amino-5-cyano-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-amino-5-cyano-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
PubChem CID3814911
Molecular FormulaC28H22N4O4
Molecular Weight478.51 g/mol
Exact Mass478.16
IUPAC Namemethyl 4-[6-amino-5-cyano-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(OCc5ccccc5)cc4)c32)cc1
InChIInChI=1S/C28H22N4O4/c1-34-28(33)20-9-7-18(8-10-20)23-22(15-29)26(30)36-27-24(23)25(31-32-27)19-11-13-21(14-12-19)35-16-17-5-3-2-4-6-17/h2-14,23H,16,30H2,1H3,(H,31,32)
InChIKeyMCIUHQLCSLCWDQ-UHFFFAOYSA-N
XLogP4.66
TPSA123.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-amino-4-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3814864
(4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1397745
6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 22330918
6-amino-3-(4-ethoxyphenyl)-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2945797
6-amino-4-(4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3125753
6-amino-4-(2,4-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3779676
6-amino-4-(4-phenylphenyl)-3-(4-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3562980
(4R)-6-amino-3-(4-phenylmethoxyphenyl)-4-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1397949
(4R)-6-amino-4-(2,3-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1401383
(4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2196151
methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
CID 2946582
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-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate?
The IUPAC name of methyl 4-[6-amino-5-cyano-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate (CID 3814911) is methyl 4-[6-amino-5-cyano-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[6-amino-5-cyano-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[6-amino-5-cyano-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate is COC(=O)c1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(OCc5ccccc5)cc4)c32)cc1.
What is the InChIKey of methyl 4-[6-amino-5-cyano-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate?
The InChIKey is MCIUHQLCSLCWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4/c1-34-28(33)20-9-7-18(8-10-20)23-22(15-29)26(30)36-27-24(23)25(31-32-27)19-11-13-21(14-12-19)35-16-17-5-3-2-4-6-17/h2-14,23H,16,30H2,1H3,(H,31,32).
What are the key properties of methyl 4-[6-amino-5-cyano-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate?
methyl 4-[6-amino-5-cyano-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate has a molecular weight of 478.51 g/mol, XLogP of 4.66, 6 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-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate is sourced from PubChem (CID 3814911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).