6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile

C21H16Cl2N4O3 — CID 23741035

IUPAC6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1cc(C2=C(C#N)C(N)Oc3c2c(C)nn3-c2cc(Cl)cc(Cl)c2)ccc1O
InChIInChI=1S/C21H16Cl2N4O3/c1-10-18-19(11-3-4-16(28)17(5-11)29-2)15(9-24)20(25)30-21(18)27(26-10)14-7-12(22)6-13(23)8-14/h3-8,20,28H,25H2,1-2H3
InChIKeyZSDDCMXHWKTBLL-UHFFFAOYSA-N
MW443.29 g/mol
LogP4.20
Rot. Bonds3

About 6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 23741035) has the molecular formula C21H16Cl2N4O3 and a molecular weight of 443.29 g/mol. Its IUPAC name is 6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID23741035
Molecular FormulaC21H16Cl2N4O3
Molecular Weight443.29 g/mol
Exact Mass442.06
IUPAC Name6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1cc(C2=C(C#N)C(N)Oc3c2c(C)nn3-c2cc(Cl)cc(Cl)c2)ccc1O
InChIInChI=1S/C21H16Cl2N4O3/c1-10-18-19(11-3-4-16(28)17(5-11)29-2)15(9-24)20(25)30-21(18)27(26-10)14-7-12(22)6-13(23)8-14/h3-8,20,28H,25H2,1-2H3
InChIKeyZSDDCMXHWKTBLL-UHFFFAOYSA-N
XLogP4.20
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 23741035) is 6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile is COc1cc(C2=C(C#N)C(N)Oc3c2c(C)nn3-c2cc(Cl)cc(Cl)c2)ccc1O.
What is the InChIKey of 6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is ZSDDCMXHWKTBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O3/c1-10-18-19(11-3-4-16(28)17(5-11)29-2)15(9-24)20(25)30-21(18)27(26-10)14-7-12(22)6-13(23)8-14/h3-8,20,28H,25H2,1-2H3.
What are the key properties of 6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 443.29 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3,5-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 23741035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).