methyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate

C25H24N2O2 — CID 162409460

IUPACmethyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1(C)CC(c2ccc(C)cc2)=NN1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24N2O2/c1-18-9-11-21(12-10-18)23-17-25(2,24(28)29-3)27(26-23)22-15-13-20(14-16-22)19-7-5-4-6-8-19/h4-16H,17H2,1-3H3
InChIKeySQNYFRAGFFLTSR-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.21
Rot. Bonds4

About methyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate

methyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate (PubChem CID 162409460) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate
PubChem CID162409460
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Namemethyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1(C)CC(c2ccc(C)cc2)=NN1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24N2O2/c1-18-9-11-21(12-10-18)23-17-25(2,24(28)29-3)27(26-23)22-15-13-20(14-16-22)19-7-5-4-6-8-19/h4-16H,17H2,1-3H3
InChIKeySQNYFRAGFFLTSR-UHFFFAOYSA-N
XLogP5.21
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate (CID 162409460) is methyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate is COC(=O)C1(C)CC(c2ccc(C)cc2)=NN1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate?
The InChIKey is SQNYFRAGFFLTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-18-9-11-21(12-10-18)23-17-25(2,24(28)29-3)27(26-23)22-15-13-20(14-16-22)19-7-5-4-6-8-19/h4-16H,17H2,1-3H3.
What are the key properties of methyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate?
methyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-(4-methylphenyl)-2-(4-phenylphenyl)-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 162409460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).