4,5-ditert-butyl-3-methyl-1-propylpyrazole

C15H28N2 — CID 154613438

IUPAC4,5-ditert-butyl-3-methyl-1-propylpyrazole
SMILESCCCn1nc(C)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C15H28N2/c1-9-10-17-13(15(6,7)8)12(11(2)16-17)14(3,4)5/h9-10H2,1-8H3
InChIKeyKWFXKLCHCYYUGK-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.20
Rot. Bonds2

About 4,5-ditert-butyl-3-methyl-1-propylpyrazole

4,5-ditert-butyl-3-methyl-1-propylpyrazole (PubChem CID 154613438) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 4,5-ditert-butyl-3-methyl-1-propylpyrazole.

Molecular Properties

Compound Name4,5-ditert-butyl-3-methyl-1-propylpyrazole
PubChem CID154613438
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name4,5-ditert-butyl-3-methyl-1-propylpyrazole
SMILESCCCn1nc(C)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C15H28N2/c1-9-10-17-13(15(6,7)8)12(11(2)16-17)14(3,4)5/h9-10H2,1-8H3
InChIKeyKWFXKLCHCYYUGK-UHFFFAOYSA-N
XLogP4.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-3-methyl-1-propylpyrazole?
The IUPAC name of 4,5-ditert-butyl-3-methyl-1-propylpyrazole (CID 154613438) is 4,5-ditert-butyl-3-methyl-1-propylpyrazole.
What is the SMILES notation for 4,5-ditert-butyl-3-methyl-1-propylpyrazole?
The canonical SMILES for 4,5-ditert-butyl-3-methyl-1-propylpyrazole is CCCn1nc(C)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-3-methyl-1-propylpyrazole?
The InChIKey is KWFXKLCHCYYUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2/c1-9-10-17-13(15(6,7)8)12(11(2)16-17)14(3,4)5/h9-10H2,1-8H3.
What are the key properties of 4,5-ditert-butyl-3-methyl-1-propylpyrazole?
4,5-ditert-butyl-3-methyl-1-propylpyrazole has a molecular weight of 236.40 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-3-methyl-1-propylpyrazole is sourced from PubChem (CID 154613438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).