1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole

C12H22N2 — CID 126752699

IUPAC1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole
SMILESCc1nn(C(C)(C)C)c(C)c1C(C)C
InChIInChI=1S/C12H22N2/c1-8(2)11-9(3)13-14(10(11)4)12(5,6)7/h8H,1-7H3
InChIKeyVRKJWASMIIVBGX-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.38
Rot. Bonds1

About 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole

1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole (PubChem CID 126752699) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole
PubChem CID126752699
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole
SMILESCc1nn(C(C)(C)C)c(C)c1C(C)C
InChIInChI=1S/C12H22N2/c1-8(2)11-9(3)13-14(10(11)4)12(5,6)7/h8H,1-7H3
InChIKeyVRKJWASMIIVBGX-UHFFFAOYSA-N
XLogP3.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)propan-1-amine
CID 79219682
1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole
CID 153449685
1-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)pyrazole
CID 146379292
1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde
CID 2776936
(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methanol
CID 55255170
1-tert-butyl-3-methylpyrazole-4,5-diamine;dihydrochloride
CID 18769500
(1-tert-butyl-3,5-dimethylpyrazol-4-yl) acetate
CID 66937923
N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)propane-1,3-diamine
CID 117212600
2-methyl-3-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 170442026
4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]pentan-1-ol
CID 109482221
1-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]-4-methylpentan-2-ol
CID 109480928
5-amino-1-tert-butyl-4-propan-2-ylpyrazole-3-carboxylic acid
CID 105483141

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole?
The IUPAC name of 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole (CID 126752699) is 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole.
What is the SMILES notation for 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole?
The canonical SMILES for 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole is Cc1nn(C(C)(C)C)c(C)c1C(C)C.
What is the InChIKey of 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole?
The InChIKey is VRKJWASMIIVBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-8(2)11-9(3)13-14(10(11)4)12(5,6)7/h8H,1-7H3.
What are the key properties of 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole?
1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole has a molecular weight of 194.32 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole is sourced from PubChem (CID 126752699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).