3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole

C17H23ClN2 — CID 43531669

IUPAC3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole
SMILESCC(C)(C)c1cc(C(C)(C)C)n(-c2ccccc2Cl)n1
InChIInChI=1S/C17H23ClN2/c1-16(2,3)14-11-15(17(4,5)6)20(19-14)13-10-8-7-9-12(13)18/h7-11H,1-6H3
InChIKeyPUVAHDXACLFXPC-UHFFFAOYSA-N
MW290.84 g/mol
LogP5.12
Rot. Bonds1

About 3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole

3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole (PubChem CID 43531669) has the molecular formula C17H23ClN2 and a molecular weight of 290.84 g/mol. Its IUPAC name is 3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole.

Molecular Properties

Compound Name3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole
PubChem CID43531669
Molecular FormulaC17H23ClN2
Molecular Weight290.84 g/mol
Exact Mass290.15
IUPAC Name3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole
SMILESCC(C)(C)c1cc(C(C)(C)C)n(-c2ccccc2Cl)n1
InChIInChI=1S/C17H23ClN2/c1-16(2,3)14-11-15(17(4,5)6)20(19-14)13-10-8-7-9-12(13)18/h7-11H,1-6H3
InChIKeyPUVAHDXACLFXPC-UHFFFAOYSA-N
XLogP5.12
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.84
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 58157323
3,5-ditert-butyl-1-(4-methylphenyl)pyrazole
CID 23570444
3-tert-butyl-5-(2-chlorophenyl)-1-phenylpyrazole
CID 58688948
(3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide
CID 7271313
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide
CID 42732139
3-chloro-1-(2-chlorophenyl)-5-methylpyrazole
CID 59022592
2-[benzyl(dimethylcarbamoyl)amino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
CID 42736783
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide
CID 3536089
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
CID 3918236
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]pentanamide
CID 42732317
N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 3658654
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2-ethylphenyl)carbamoyl-propylamino]acetamide
CID 3969663

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole?
The IUPAC name of 3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole (CID 43531669) is 3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole.
What is the SMILES notation for 3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole?
The canonical SMILES for 3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole is CC(C)(C)c1cc(C(C)(C)C)n(-c2ccccc2Cl)n1.
What is the InChIKey of 3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole?
The InChIKey is PUVAHDXACLFXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2/c1-16(2,3)14-11-15(17(4,5)6)20(19-14)13-10-8-7-9-12(13)18/h7-11H,1-6H3.
What are the key properties of 3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole?
3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole has a molecular weight of 290.84 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole is sourced from PubChem (CID 43531669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).