3-tert-butyl-4-chloro-1-methylpyrazole

C8H13ClN2 — CID 58331974

IUPAC3-tert-butyl-4-chloro-1-methylpyrazole
SMILESCn1cc(Cl)c(C(C)(C)C)n1
InChIInChI=1S/C8H13ClN2/c1-8(2,3)7-6(9)5-11(4)10-7/h5H,1-4H3
InChIKeySXEFHSYXWLVMGI-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.37
Rot. Bonds

About 3-tert-butyl-4-chloro-1-methylpyrazole

3-tert-butyl-4-chloro-1-methylpyrazole (PubChem CID 58331974) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 3-tert-butyl-4-chloro-1-methylpyrazole.

Molecular Properties

Compound Name3-tert-butyl-4-chloro-1-methylpyrazole
PubChem CID58331974
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name3-tert-butyl-4-chloro-1-methylpyrazole
SMILESCn1cc(Cl)c(C(C)(C)C)n1
InChIInChI=1S/C8H13ClN2/c1-8(2,3)7-6(9)5-11(4)10-7/h5H,1-4H3
InChIKeySXEFHSYXWLVMGI-UHFFFAOYSA-N
XLogP2.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-3-t-butylpyrazole
CID 145633
1-Methyl-5-t-butylpyrazole
CID 145634
1,3-Diethyl-4-chloropyrazole
CID 12157111
2-[(3-Tert-butyl-4-chloropyrazol-1-yl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile
CID 57712441
[(4-chloro-3-t-butyl-1H-pyrazole-1-yl)methyl](3,3,3-trifluoropropyl) malononitrile
CID 86612649
2-[1-(3-Tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
CID 87604966
3-(1-Chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole
CID 90710152
3-Tert-butyl-1-methyl-4-(trifluoromethyl)pyrazole
CID 123738862
3-Tert-butyl-4-fluoro-1-methylpyrazole
CID 123850240
4-Chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole
CID 123977357
4-Chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 132273531
5-Tert-butyl-4-fluoro-1-methylpyrazole
CID 146377668

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-chloro-1-methylpyrazole?
The IUPAC name of 3-tert-butyl-4-chloro-1-methylpyrazole (CID 58331974) is 3-tert-butyl-4-chloro-1-methylpyrazole.
What is the SMILES notation for 3-tert-butyl-4-chloro-1-methylpyrazole?
The canonical SMILES for 3-tert-butyl-4-chloro-1-methylpyrazole is Cn1cc(Cl)c(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-4-chloro-1-methylpyrazole?
The InChIKey is SXEFHSYXWLVMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-8(2,3)7-6(9)5-11(4)10-7/h5H,1-4H3.
What are the key properties of 3-tert-butyl-4-chloro-1-methylpyrazole?
3-tert-butyl-4-chloro-1-methylpyrazole has a molecular weight of 172.66 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-chloro-1-methylpyrazole is sourced from PubChem (CID 58331974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).