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

C17H18N4O4 — CID 652273

IUPAC6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOCc1[nH]nc2c1C(c1ccc(OC)c(OC)c1)C(C#N)=C(N)O2
InChIInChI=1S/C17H18N4O4/c1-22-8-11-15-14(9-4-5-12(23-2)13(6-9)24-3)10(7-18)16(19)25-17(15)21-20-11/h4-6,14H,8,19H2,1-3H3,(H,20,21)
InChIKeyHOMOHOFJMIMQBK-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.79
Rot. Bonds5

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

6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 652273) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID652273
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOCc1[nH]nc2c1C(c1ccc(OC)c(OC)c1)C(C#N)=C(N)O2
InChIInChI=1S/C17H18N4O4/c1-22-8-11-15-14(9-4-5-12(23-2)13(6-9)24-3)10(7-18)16(19)25-17(15)21-20-11/h4-6,14H,8,19H2,1-3H3,(H,20,21)
InChIKeyHOMOHOFJMIMQBK-UHFFFAOYSA-N
XLogP1.79
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 652273) is 6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COCc1[nH]nc2c1C(c1ccc(OC)c(OC)c1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is HOMOHOFJMIMQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-22-8-11-15-14(9-4-5-12(23-2)13(6-9)24-3)10(7-18)16(19)25-17(15)21-20-11/h4-6,14H,8,19H2,1-3H3,(H,20,21).
What are the key properties of 6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 342.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 652273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).