(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate

C27H26N2O2 — CID 2119337

IUPAC(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C27H26N2O2/c1-27(2,3)23-16-14-21(15-17-23)26(30)31-19-22-18-29(24-12-8-5-9-13-24)28-25(22)20-10-6-4-7-11-20/h4-18H,19H2,1-3H3
InChIKeyQGGLMSBYYDEGJQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.19
Rot. Bonds5

About (1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate

(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate (PubChem CID 2119337) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate
PubChem CID2119337
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C27H26N2O2/c1-27(2,3)23-16-14-21(15-17-23)26(30)31-19-22-18-29(24-12-8-5-9-13-24)28-25(22)20-10-6-4-7-11-20/h4-18H,19H2,1-3H3
InChIKeyQGGLMSBYYDEGJQ-UHFFFAOYSA-N
XLogP6.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate
CID 7697736
(1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55392353
(1,3-diphenylpyrazol-4-yl)methyl 2-methoxyacetate
CID 7700000
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2093777
(1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2093367
[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate
CID 2505023
(1,3-diphenylpyrazol-4-yl)methyl 2-(methanesulfonamido)benzoate
CID 27270686
(1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7700088
[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate
CID 4661548
2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 10982289
(1,3-diphenylpyrazol-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7703542
(2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3470522

Frequently Asked Questions

What is the IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate?
The IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate (CID 2119337) is (1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate.
What is the SMILES notation for (1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate?
The canonical SMILES for (1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of (1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate?
The InChIKey is QGGLMSBYYDEGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-27(2,3)23-16-14-21(15-17-23)26(30)31-19-22-18-29(24-12-8-5-9-13-24)28-25(22)20-10-6-4-7-11-20/h4-18H,19H2,1-3H3.
What are the key properties of (1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate?
(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate has a molecular weight of 410.52 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate is sourced from PubChem (CID 2119337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).