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

C18H20N4O2 — CID 2840561

IUPAC6-amino-4-(4-butoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1
InChIInChI=1S/C18H20N4O2/c1-3-4-9-23-13-7-5-12(6-8-13)16-14(10-19)17(20)24-18-15(16)11(2)21-22-18/h5-8,16H,3-4,9,20H2,1-2H3,(H,21,22)
InChIKeyWDLSKMIKIJGWNW-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.12
Rot. Bonds5

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

6-amino-4-(4-butoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 2840561) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 6-amino-4-(4-butoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-butoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID2840561
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name6-amino-4-(4-butoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1
InChIInChI=1S/C18H20N4O2/c1-3-4-9-23-13-7-5-12(6-8-13)16-14(10-19)17(20)24-18-15(16)11(2)21-22-18/h5-8,16H,3-4,9,20H2,1-2H3,(H,21,22)
InChIKeyWDLSKMIKIJGWNW-UHFFFAOYSA-N
XLogP3.12
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-Amino-3-methyl-4-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 651013
3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole
CID 2057777
6-Amino-4-(4-hydroxy-3-methoxyphenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 652676
6-Amino-4-(2-fluorophenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600140
6-Amino-3-methyl-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600131
6-Amino-3-ET-4-(4-hydroxyphenyl)-1,4-dihydropyrano(2,3-C)pyrazole-5-carbonitrile
CID 3141762
4-[4-(2-fluorophenoxy)butyl]-3,5-dimethyl-1H-pyrazole
CID 2055996
3,5-dimethyl-4-[3-(4-methylphenoxy)propyl]-1H-pyrazole
CID 2056430
6-Amino-4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600133
6-Amino-4-(2-ethoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 644905
6-Amino-3-(methoxymethyl)-4-(2-methoxyphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 647912
6-Amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 652273

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-butoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-butoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 2840561) is 6-amino-4-(4-butoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-butoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-butoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCCCOc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1.
What is the InChIKey of 6-amino-4-(4-butoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is WDLSKMIKIJGWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-3-4-9-23-13-7-5-12(6-8-13)16-14(10-19)17(20)24-18-15(16)11(2)21-22-18/h5-8,16H,3-4,9,20H2,1-2H3,(H,21,22).
What are the key properties of 6-amino-4-(4-butoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(4-butoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 324.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-butoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 2840561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).