(4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

C22H20N4O2 — CID 27831699

IUPAC(4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3ccc(-n4cccn4)cc3)cc2)n1
InChIInChI=1S/C22H20N4O2/c1-16-14-17(2)26(24-16)21-10-6-19(7-11-21)22(27)28-15-18-4-8-20(9-5-18)25-13-3-12-23-25/h3-14H,15H2,1-2H3
InChIKeyOEPPSDDUKRTWNH-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.03
Rot. Bonds5

About (4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

(4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 27831699) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID27831699
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3ccc(-n4cccn4)cc3)cc2)n1
InChIInChI=1S/C22H20N4O2/c1-16-14-17(2)26(24-16)21-10-6-19(7-11-21)22(27)28-15-18-4-8-20(9-5-18)25-13-3-12-23-25/h3-14H,15H2,1-2H3
InChIKeyOEPPSDDUKRTWNH-UHFFFAOYSA-N
XLogP4.03
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 4-methoxybenzoate
CID 60600774
(4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55443706
4-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 41412823
(4-pyrazol-1-ylphenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16571182
(3-methoxyphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16569914
(4-pyrazol-1-ylphenyl)methyl 1-methylpyrazole-4-carboxylate
CID 40767413
(4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 27028144
prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50887443
(4-pyrazol-1-ylphenyl)methyl 3-methyl-4-(2-oxoimidazolidin-1-yl)benzoate
CID 47586453
(4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55396611
(4-methoxycarbonylphenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704944

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 27831699) is (4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCc3ccc(-n4cccn4)cc3)cc2)n1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is OEPPSDDUKRTWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-16-14-17(2)26(24-16)21-10-6-19(7-11-21)22(27)28-15-18-4-8-20(9-5-18)25-13-3-12-23-25/h3-14H,15H2,1-2H3.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
(4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 372.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 27831699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).