4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane

C52H87ClF3N13O — CID 158459230

IUPAC4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane
SMILESCC(C)C(F)(F)F.CC(C)n1cc(Cl)cn1.CC(C)n1cccc1.CC(C)n1cccn1.CC(C)n1cncn1.CCCCc1cnn(C(C)C)c1.Cc1cc(C(C)C)no1.Cc1cnn(C(C)C)c1
InChIInChI=1S/C10H18N2.C7H12N2.C7H11NO.C7H11N.C6H9ClN2.C6H10N2.C5H9N3.C4H7F3/c1-4-5-6-10-7-11-12(8-10)9(2)3;1-6(2)9-5-7(3)4-8-9;1-5(2)7-4-6(3)9-8-7;1-7(2)8-5-3-4-6-8;1-5(2)9-4-6(7)3-8-9;1-6(2)8-5-3-4-7-8;1-5(2)8-4-6-3-7-8;1-3(2)4(5,6)7/h7-9H,4-6H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3;3-7H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;3-5H,1-2H3;3H,1-2H3
InChIKeyHEYPPECOTCUDNS-UHFFFAOYSA-N
MW1002.80 g/mol
LogP15.40
Rot. Bonds10

About 4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane

4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane (PubChem CID 158459230) has the molecular formula C52H87ClF3N13O and a molecular weight of 1002.80 g/mol. Its IUPAC name is 4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane.

Molecular Properties

Compound Name4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane
PubChem CID158459230
Molecular FormulaC52H87ClF3N13O
Molecular Weight1002.80 g/mol
Exact Mass1001.68
IUPAC Name4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane
SMILESCC(C)C(F)(F)F.CC(C)n1cc(Cl)cn1.CC(C)n1cccc1.CC(C)n1cccn1.CC(C)n1cncn1.CCCCc1cnn(C(C)C)c1.Cc1cc(C(C)C)no1.Cc1cnn(C(C)C)c1
InChIInChI=1S/C10H18N2.C7H12N2.C7H11NO.C7H11N.C6H9ClN2.C6H10N2.C5H9N3.C4H7F3/c1-4-5-6-10-7-11-12(8-10)9(2)3;1-6(2)9-5-7(3)4-8-9;1-5(2)7-4-6(3)9-8-7;1-7(2)8-5-3-4-6-8;1-5(2)9-4-6(7)3-8-9;1-6(2)8-5-3-4-7-8;1-5(2)8-4-6-3-7-8;1-3(2)4(5,6)7/h7-9H,4-6H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3;3-7H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;3-5H,1-2H3;3H,1-2H3
InChIKeyHEYPPECOTCUDNS-UHFFFAOYSA-N
XLogP15.40
TPSA132.95 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.80
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane with MolForge

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Related Compounds

3-Tert-butyl-1-methylpyrrole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole;4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;5-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;3-tert-butyl-1-methyl-2-(trifluoromethyl)pyrrole;3-tert-butyl-1-phenylpyrazole;1-tert-butyl-3-(trifluoromethyl)pyrazole;1,4-ditert-butylimidazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole
CID 165000668
4-Tert-butyl-3-(1,1-difluoroethyl)-1-methylpyrazole;5-tert-butyl-3-(1,1-difluoroethyl)-1-methylpyrazole;1-tert-butyl-3-(1,1-difluoroethyl)pyrazole;4-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole;3-tert-butyl-1-methyl-2-(trifluoromethyl)pyrrole;3-tert-butyl-1-phenylpyrazole;1,4-ditert-butylimidazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole
CID 165007747
1,4-Dimethylimidazole;3,5-dimethyl-1,2-oxazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;1,4-dimethyltriazole
CID 161135858

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane?
The IUPAC name of 4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane (CID 158459230) is 4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane.
What is the SMILES notation for 4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane?
The canonical SMILES for 4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane is CC(C)C(F)(F)F.CC(C)n1cc(Cl)cn1.CC(C)n1cccc1.CC(C)n1cccn1.CC(C)n1cncn1.CCCCc1cnn(C(C)C)c1.Cc1cc(C(C)C)no1.Cc1cnn(C(C)C)c1.
What is the InChIKey of 4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane?
The InChIKey is HEYPPECOTCUDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.C7H12N2.C7H11NO.C7H11N.C6H9ClN2.C6H10N2.C5H9N3.C4H7F3/c1-4-5-6-10-7-11-12(8-10)9(2)3;1-6(2)9-5-7(3)4-8-9;1-5(2)7-4-6(3)9-8-7;1-7(2)8-5-3-4-6-8;1-5(2)9-4-6(7)3-8-9;1-6(2)8-5-3-4-7-8;1-5(2)8-4-6-3-7-8;1-3(2)4(5,6)7/h7-9H,4-6H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3;3-7H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;3-5H,1-2H3;3H,1-2H3.
What are the key properties of 4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane?
4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane has a molecular weight of 1002.80 g/mol, XLogP of 15.40, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-propan-2-ylpyrazole;4-chloro-1-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;1,1,1-trifluoro-2-methylpropane is sourced from PubChem (CID 158459230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).