5-benzyl-3-tert-butyl-1H-pyrazole

C14H18N2 — CID 691260

IUPAC5-benzyl-3-tert-butyl-1H-pyrazole
SMILESCC(C)(C)c1cc(Cc2ccccc2)[nH]n1
InChIInChI=1S/C14H18N2/c1-14(2,3)13-10-12(15-16-13)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,15,16)
InChIKeyWQKMACGRTRICNN-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.30
Rot. Bonds2

About 5-benzyl-3-tert-butyl-1H-pyrazole

5-benzyl-3-tert-butyl-1H-pyrazole (PubChem CID 691260) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 5-benzyl-3-tert-butyl-1H-pyrazole.

Molecular Properties

Compound Name5-benzyl-3-tert-butyl-1H-pyrazole
PubChem CID691260
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name5-benzyl-3-tert-butyl-1H-pyrazole
SMILESCC(C)(C)c1cc(Cc2ccccc2)[nH]n1
InChIInChI=1S/C14H18N2/c1-14(2,3)13-10-12(15-16-13)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,15,16)
InChIKeyWQKMACGRTRICNN-UHFFFAOYSA-N
XLogP3.30
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-tert-butyl-1H-pyrazole?
The IUPAC name of 5-benzyl-3-tert-butyl-1H-pyrazole (CID 691260) is 5-benzyl-3-tert-butyl-1H-pyrazole.
What is the SMILES notation for 5-benzyl-3-tert-butyl-1H-pyrazole?
The canonical SMILES for 5-benzyl-3-tert-butyl-1H-pyrazole is CC(C)(C)c1cc(Cc2ccccc2)[nH]n1.
What is the InChIKey of 5-benzyl-3-tert-butyl-1H-pyrazole?
The InChIKey is WQKMACGRTRICNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-14(2,3)13-10-12(15-16-13)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,15,16).
What are the key properties of 5-benzyl-3-tert-butyl-1H-pyrazole?
5-benzyl-3-tert-butyl-1H-pyrazole has a molecular weight of 214.31 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-tert-butyl-1H-pyrazole is sourced from PubChem (CID 691260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).