1-tert-butyl-3-methyl-4-propan-2-ylpyrazole

C11H20N2 — CID 126758593

IUPAC1-tert-butyl-3-methyl-4-propan-2-ylpyrazole
SMILESCc1nn(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C11H20N2/c1-8(2)10-7-13(11(4,5)6)12-9(10)3/h7-8H,1-6H3
InChIKeyHNPJFUBHKNMTKU-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.07
Rot. Bonds1

About 1-tert-butyl-3-methyl-4-propan-2-ylpyrazole

1-tert-butyl-3-methyl-4-propan-2-ylpyrazole (PubChem CID 126758593) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-4-propan-2-ylpyrazole
PubChem CID126758593
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name1-tert-butyl-3-methyl-4-propan-2-ylpyrazole
SMILESCc1nn(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C11H20N2/c1-8(2)10-7-13(11(4,5)6)12-9(10)3/h7-8H,1-6H3
InChIKeyHNPJFUBHKNMTKU-UHFFFAOYSA-N
XLogP3.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethanamine
CID 51893143
2-methyl-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)propanamide
CID 155022173
1-tert-butyl-3-chloro-4-propan-2-ylpyrazole
CID 126758588
3-[[(1R)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]amino]-2,2-dimethylpropanamide
CID 99777362
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-chloropyridin-2-amine
CID 133477273
5-bromo-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]pyrimidin-4-amine
CID 154736177
N'-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-N-(1-methylpyrazol-3-yl)oxamide
CID 91648574
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 133477552
5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid
CID 120550634
4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 122010224
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 133477470
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline
CID 133477638

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methyl-4-propan-2-ylpyrazole?
The IUPAC name of 1-tert-butyl-3-methyl-4-propan-2-ylpyrazole (CID 126758593) is 1-tert-butyl-3-methyl-4-propan-2-ylpyrazole.
What is the SMILES notation for 1-tert-butyl-3-methyl-4-propan-2-ylpyrazole?
The canonical SMILES for 1-tert-butyl-3-methyl-4-propan-2-ylpyrazole is Cc1nn(C(C)(C)C)cc1C(C)C.
What is the InChIKey of 1-tert-butyl-3-methyl-4-propan-2-ylpyrazole?
The InChIKey is HNPJFUBHKNMTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-8(2)10-7-13(11(4,5)6)12-9(10)3/h7-8H,1-6H3.
What are the key properties of 1-tert-butyl-3-methyl-4-propan-2-ylpyrazole?
1-tert-butyl-3-methyl-4-propan-2-ylpyrazole has a molecular weight of 180.29 g/mol, XLogP of 3.07, 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-methyl-4-propan-2-ylpyrazole is sourced from PubChem (CID 126758593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).