(4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C19H18N2O2 — CID 2740670

IUPAC(4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1ccc(OC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C19H18N2O2/c1-13-9-11-17(12-10-13)23-19(22)18-14(2)20-21(15(18)3)16-7-5-4-6-8-16/h4-12H,1-3H3
InChIKeyHWVVEWNZEAKFSL-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.02
Rot. Bonds3

About (4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

(4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 2740670) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID2740670
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1ccc(OC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C19H18N2O2/c1-13-9-11-17(12-10-13)23-19(22)18-14(2)20-21(15(18)3)16-7-5-4-6-8-16/h4-12H,1-3H3
InChIKeyHWVVEWNZEAKFSL-UHFFFAOYSA-N
XLogP4.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.02
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

CID 2329092
CID 2329092
CID 2793709
CID 2793709
CID 656965
CID 656965
CID 15569045
CID 15569045
CID 2740672
CID 2740672
CID 1251498
CID 1251498
CID 23646848
CID 23646848
CID 700657
CID 700657
CID 740223
CID 740223
CID 850681
CID 850681
CID 850682
CID 850682
CID 13949092
CID 13949092

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 2740670) is (4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1ccc(OC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of (4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is HWVVEWNZEAKFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-13-9-11-17(12-10-13)23-19(22)18-14(2)20-21(15(18)3)16-7-5-4-6-8-16/h4-12H,1-3H3.
What are the key properties of (4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
(4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2740670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).