(3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate

C21H22N2O2 — CID 42726675

IUPAC(3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1cc(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C21H22N2O2/c1-15-10-8-9-13-17(15)20(24)25-19-14-18(21(2,3)4)22-23(19)16-11-6-5-7-12-16/h5-14H,1-4H3
InChIKeyYUOHHXIZWBITBY-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.70
Rot. Bonds3

About (3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate

(3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate (PubChem CID 42726675) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate.

Molecular Properties

Compound Name(3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate
PubChem CID42726675
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1cc(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C21H22N2O2/c1-15-10-8-9-13-17(15)20(24)25-19-14-18(21(2,3)4)22-23(19)16-11-6-5-7-12-16/h5-14H,1-4H3
InChIKeyYUOHHXIZWBITBY-UHFFFAOYSA-N
XLogP4.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate
CID 42727573
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate
CID 42657995
[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate
CID 42728026
[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate
CID 3359862
[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate
CID 42726828
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326
3-tert-butyl-1-phenylpyrazol-5-amine;ethane
CID 143140261
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-methoxybenzamide
CID 42730468
[3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid
CID 70816422
phenyl N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]carbamate
CID 66876623
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N,2-dimethylbenzamide
CID 42734726
[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate
CID 42726686

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate?
The IUPAC name of (3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate (CID 42726675) is (3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate.
What is the SMILES notation for (3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate?
The canonical SMILES for (3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate is Cc1ccccc1C(=O)Oc1cc(C(C)(C)C)nn1-c1ccccc1.
What is the InChIKey of (3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate?
The InChIKey is YUOHHXIZWBITBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-15-10-8-9-13-17(15)20(24)25-19-14-18(21(2,3)4)22-23(19)16-11-6-5-7-12-16/h5-14H,1-4H3.
What are the key properties of (3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate?
(3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate has a molecular weight of 334.42 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate is sourced from PubChem (CID 42726675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).