methyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate

C22H18N4O3 — CID 134695220

IUPACmethyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C22H18N4O3/c1-14-18-20(26(25-14)16-11-7-4-8-12-16)29-19(24)17(13-23)22(18,21(27)28-2)15-9-5-3-6-10-15/h3-12H,24H2,1-2H3
InChIKeyUXTLKQBMYAFFBW-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.73
Rot. Bonds3

About methyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate

methyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate (PubChem CID 134695220) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate
PubChem CID134695220
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Namemethyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C22H18N4O3/c1-14-18-20(26(25-14)16-11-7-4-8-12-16)29-19(24)17(13-23)22(18,21(27)28-2)15-9-5-3-6-10-15/h3-12H,24H2,1-2H3
InChIKeyUXTLKQBMYAFFBW-UHFFFAOYSA-N
XLogP2.73
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate (CID 134695220) is methyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate is COC(=O)C1(c2ccccc2)C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of methyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate?
The InChIKey is UXTLKQBMYAFFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-14-18-20(26(25-14)16-11-7-4-8-12-16)29-19(24)17(13-23)22(18,21(27)28-2)15-9-5-3-6-10-15/h3-12H,24H2,1-2H3.
What are the key properties of methyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate?
methyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-3-methyl-1,4-diphenylpyrano[3,2-d]pyrazole-4-carboxylate is sourced from PubChem (CID 134695220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).