(2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate

C19H18N2O2 — CID 30002423

IUPAC(2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate
SMILESCc1ccc(OC(=O)c2ccc(Cn3cccn3)cc2)c(C)c1
InChIInChI=1S/C19H18N2O2/c1-14-4-9-18(15(2)12-14)23-19(22)17-7-5-16(6-8-17)13-21-11-3-10-20-21/h3-12H,13H2,1-2H3
InChIKeyPQOPOOCOYCXTPD-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.77
Rot. Bonds4

About (2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate

(2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate (PubChem CID 30002423) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate
PubChem CID30002423
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate
SMILESCc1ccc(OC(=O)c2ccc(Cn3cccn3)cc2)c(C)c1
InChIInChI=1S/C19H18N2O2/c1-14-4-9-18(15(2)12-14)23-19(22)17-7-5-16(6-8-17)13-21-11-3-10-20-21/h3-12H,13H2,1-2H3
InChIKeyPQOPOOCOYCXTPD-UHFFFAOYSA-N
XLogP3.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate
CID 86890071
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 41358025
(2,4-dimethylphenyl) pyridine-4-carboxylate
CID 836824
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 46687654
N-(2-hydroxy-4-methylphenyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18138231
(3-methyl-1,2-oxazol-5-yl)methyl 4-(pyrazol-1-ylmethyl)benzoate
CID 18141838
1-[(4-ethylphenyl)methyl]pyrazole
CID 63811734
(2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate
CID 1178260
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
CID 144914302
N-(2-methylpropyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18136496
(2,4-dimethylphenyl) 3-(methoxymethyl)benzoate
CID 55383167
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55488337

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate?
The IUPAC name of (2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate (CID 30002423) is (2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate.
What is the SMILES notation for (2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate?
The canonical SMILES for (2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate is Cc1ccc(OC(=O)c2ccc(Cn3cccn3)cc2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate?
The InChIKey is PQOPOOCOYCXTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-14-4-9-18(15(2)12-14)23-19(22)17-7-5-16(6-8-17)13-21-11-3-10-20-21/h3-12H,13H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate?
(2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate has a molecular weight of 306.37 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate is sourced from PubChem (CID 30002423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).