benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

C19H18N2O2 — CID 799986

IUPACbenzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3ccccc3)cc2)n1
InChIInChI=1S/C19H18N2O2/c1-14-12-15(2)21(20-14)18-10-8-17(9-11-18)19(22)23-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyCABJKDQLTBDBHM-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.85
Rot. Bonds4

About benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 799986) has the molecular formula C19H18N2O2 and a molecular weight of 306.36 g/mol. Its IUPAC name is benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Namebenzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID799986
Molecular FormulaC19H18N2O2
Molecular Weight306.36 g/mol
Exact Mass306.14
IUPAC Namebenzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3ccccc3)cc2)n1
InChIInChI=1S/C19H18N2O2/c1-14-12-15(2)21(20-14)18-10-8-17(9-11-18)19(22)23-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyCABJKDQLTBDBHM-UHFFFAOYSA-N
XLogP3.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 4-methoxybenzoate
CID 60600774
(3-methoxyphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16569914
(4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27831699
[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588629
prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50887443
[2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588675
[2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588509
N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
CID 26912749
benzyl 4-acetylbenzoate
CID 590101
N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)benzamide
CID 26292074
(4-methoxycarbonylphenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704944
2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 83823762

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 799986) is benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCc3ccccc3)cc2)n1.
What is the InChIKey of benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is CABJKDQLTBDBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-14-12-15(2)21(20-14)18-10-8-17(9-11-18)19(22)23-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3.
What are the key properties of benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 306.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 799986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).