(4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate

C16H20N2O2 — CID 2744582

IUPAC(4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate
SMILESCc1ccc(OC(=O)c2cc(C)nn2C(C)(C)C)cc1
InChIInChI=1S/C16H20N2O2/c1-11-6-8-13(9-7-11)20-15(19)14-10-12(2)17-18(14)16(3,4)5/h6-10H,1-5H3
InChIKeyBVZKSIRDOHPDJA-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.47
Rot. Bonds2

About (4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate

(4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate (PubChem CID 2744582) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate
PubChem CID2744582
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate
SMILESCc1ccc(OC(=O)c2cc(C)nn2C(C)(C)C)cc1
InChIInChI=1S/C16H20N2O2/c1-11-6-8-13(9-7-11)20-15(19)14-10-12(2)17-18(14)16(3,4)5/h6-10H,1-5H3
InChIKeyBVZKSIRDOHPDJA-UHFFFAOYSA-N
XLogP3.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.47
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

ethyl 5-(benzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 1251498
4-ethylphenyl 1-ethyl-1H-pyrazole-3-carboxylate
CID 3236836
Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
4-methylphenyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 2740670
Ethyl 5-(4-methoxybenzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 15991386
Ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
CID 42601288
4-isopropylphenyl 1-ethyl-1H-pyrazole-3-carboxylate
CID 842020
5-(4-ethoxyphenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 2771353
1-(N-(4-Methoxyphenyl)benzimidoyl)-5-methyl-3-pyrazolecarboxylate
CID 161918
ethyl 4-acetyl-1-(4-ethoxyphenyl)-5-methyl-1H-pyrazole-3-carboxylate
CID 1234267
Ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate
CID 24816518
ethyl 1-[(2E)-2-hydroxyimino-2-phenylethyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylate
CID 49862766

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate?
The IUPAC name of (4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate (CID 2744582) is (4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for (4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate?
The canonical SMILES for (4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate is Cc1ccc(OC(=O)c2cc(C)nn2C(C)(C)C)cc1.
What is the InChIKey of (4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate?
The InChIKey is BVZKSIRDOHPDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-6-8-13(9-7-11)20-15(19)14-10-12(2)17-18(14)16(3,4)5/h6-10H,1-5H3.
What are the key properties of (4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate?
(4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 2744582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).