1-tert-butylpyrazole

C7H12N2 — CID 13469815

IUPAC1-tert-butylpyrazole
SMILESCC(C)(C)n1cccn1
InChIInChI=1S/C7H12N2/c1-7(2,3)9-6-4-5-8-9/h4-6H,1-3H3
InChIKeyQUSOBKIKODRYSH-UHFFFAOYSA-N
MW124.19 g/mol
LogP1.64
Rot. Bonds

About 1-tert-butylpyrazole

1-tert-butylpyrazole (PubChem CID 13469815) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 1-tert-butylpyrazole.

Molecular Properties

Compound Name1-tert-butylpyrazole
PubChem CID13469815
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name1-tert-butylpyrazole
SMILESCC(C)(C)n1cccn1
InChIInChI=1S/C7H12N2/c1-7(2,3)9-6-4-5-8-9/h4-6H,1-3H3
InChIKeyQUSOBKIKODRYSH-UHFFFAOYSA-N
XLogP1.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(trifluoromethyl)-1H-pyrazole
CID 18981687
1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 22747510
1H-Pyrazole, 1-methyl-
CID 70255
1,4-Dimethylpyrazole
CID 136836
1-Ethylpyrazole
CID 498446
1-(2-bromoethyl)-1H-pyrazole
CID 642215
1-cyclopentyl-1H-pyrazole
CID 10844435
2-(1H-pyrazol-1-yl)ethan-1-amine
CID 1133022
1-(1H-pyrazol-1-yl)propan-2-amine
CID 6483888
1-(2-Chloroethyl)-1H-pyrazole
CID 642214
1-(prop-2-en-1-yl)-1H-pyrazole
CID 3489293
1-(1H-pyrazol-1-yl)propan-2-one
CID 5155003

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpyrazole?
The IUPAC name of 1-tert-butylpyrazole (CID 13469815) is 1-tert-butylpyrazole.
What is the SMILES notation for 1-tert-butylpyrazole?
The canonical SMILES for 1-tert-butylpyrazole is CC(C)(C)n1cccn1.
What is the InChIKey of 1-tert-butylpyrazole?
The InChIKey is QUSOBKIKODRYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-7(2,3)9-6-4-5-8-9/h4-6H,1-3H3.
What are the key properties of 1-tert-butylpyrazole?
1-tert-butylpyrazole has a molecular weight of 124.19 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpyrazole is sourced from PubChem (CID 13469815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).