3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane

C90H142BrClFN14O5S+ — CID 160790260

IUPAC3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane
SMILESC#Cc1ccn(C(C)(C)C)n1.C#Cc1nccn1C(C)(C)C.C=CC(=O)C(C)(C)C.C=CS(=O)(=O)C(C)(C)C.C=Cc1[nH]cc[n+]1C(C)(C)C.C=Cc1ccn(C(C)(C)C)n1.CC(C)(C)C1CC=CC(=O)C1.CC(C)(C)C1CCC=CC1=O.CC(C)(C)n1ccc(Br)n1.CC(C)(C)n1ccc(Cl)n1.CC(C)(C)n1ccc(F)n1
InChIInChI=1S/2C10H16O.C9H14N2.C9H12N2.C9H14N2.C9H12N2.C7H11BrN2.C7H11ClN2.C7H11FN2.C7H12O.C6H12O2S/c1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;2*1-5-8-10-6-7-11(8)9(2,3)4;2*1-5-8-6-7-11(10-8)9(2,3)4;3*1-7(2,3)10-5-4-6(8)9-10;1-5-6(8)7(2,3)4;1-5-9(7,8)6(2,3)4/h4,6,8H,5,7H2,1-3H3;5,7-8H,4,6H2,1-3H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;3*4-5H,1-3H3;5H,1H2,2-4H3;5H,1H2,2-4H3/p+1
InChIKeyBWXAXECPTYNQSC-UHFFFAOYSA-O
MW1666.64 g/mol
LogP21.96
Rot. Bonds4

About 3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane

3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane (PubChem CID 160790260) has the molecular formula C90H142BrClFN14O5S+ and a molecular weight of 1666.64 g/mol. Its IUPAC name is 3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane.

Molecular Properties

Compound Name3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane
PubChem CID160790260
Molecular FormulaC90H142BrClFN14O5S+
Molecular Weight1666.64 g/mol
Exact Mass1663.99
IUPAC Name3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane
SMILESC#Cc1ccn(C(C)(C)C)n1.C#Cc1nccn1C(C)(C)C.C=CC(=O)C(C)(C)C.C=CS(=O)(=O)C(C)(C)C.C=Cc1[nH]cc[n+]1C(C)(C)C.C=Cc1ccn(C(C)(C)C)n1.CC(C)(C)C1CC=CC(=O)C1.CC(C)(C)C1CCC=CC1=O.CC(C)(C)n1ccc(Br)n1.CC(C)(C)n1ccc(Cl)n1.CC(C)(C)n1ccc(F)n1
InChIInChI=1S/2C10H16O.C9H14N2.C9H12N2.C9H14N2.C9H12N2.C7H11BrN2.C7H11ClN2.C7H11FN2.C7H12O.C6H12O2S/c1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;2*1-5-8-10-6-7-11(8)9(2,3)4;2*1-5-8-6-7-11(10-8)9(2,3)4;3*1-7(2,3)10-5-4-6(8)9-10;1-5-6(8)7(2,3)4;1-5-9(7,8)6(2,3)4/h4,6,8H,5,7H2,1-3H3;5,7-8H,4,6H2,1-3H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;3*4-5H,1-3H3;5H,1H2,2-4H3;5H,1H2,2-4H3/p+1
InChIKeyBWXAXECPTYNQSC-UHFFFAOYSA-O
XLogP21.96
TPSA211.94 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001666.64
LogP ≤ 521.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane
CID 157421163
6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane
CID 157474373
5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane
CID 157718630
6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane
CID 160253452
5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane
CID 160643046
6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane
CID 161959657

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane?
The IUPAC name of 3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane (CID 160790260) is 3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane.
What is the SMILES notation for 3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane?
The canonical SMILES for 3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane is C#Cc1ccn(C(C)(C)C)n1.C#Cc1nccn1C(C)(C)C.C=CC(=O)C(C)(C)C.C=CS(=O)(=O)C(C)(C)C.C=Cc1[nH]cc[n+]1C(C)(C)C.C=Cc1ccn(C(C)(C)C)n1.CC(C)(C)C1CC=CC(=O)C1.CC(C)(C)C1CCC=CC1=O.CC(C)(C)n1ccc(Br)n1.CC(C)(C)n1ccc(Cl)n1.CC(C)(C)n1ccc(F)n1.
What is the InChIKey of 3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane?
The InChIKey is BWXAXECPTYNQSC-UHFFFAOYSA-O. The full InChI is InChI=1S/2C10H16O.C9H14N2.C9H12N2.C9H14N2.C9H12N2.C7H11BrN2.C7H11ClN2.C7H11FN2.C7H12O.C6H12O2S/c1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;2*1-5-8-10-6-7-11(8)9(2,3)4;2*1-5-8-6-7-11(10-8)9(2,3)4;3*1-7(2,3)10-5-4-6(8)9-10;1-5-6(8)7(2,3)4;1-5-9(7,8)6(2,3)4/h4,6,8H,5,7H2,1-3H3;5,7-8H,4,6H2,1-3H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;3*4-5H,1-3H3;5H,1H2,2-4H3;5H,1H2,2-4H3/p+1.
What are the key properties of 3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane?
3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane has a molecular weight of 1666.64 g/mol, XLogP of 21.96, 4 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-tert-butylpyrazole;1-tert-butyl-3-chloropyrazole;5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;3-tert-butyl-2-ethenyl-1H-imidazol-3-ium;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane is sourced from PubChem (CID 160790260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).