3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane

C16H32N2 — CID 144532911

IUPAC3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane
SMILESCCC.CCC(C)c1nn(C)c(C(C)CC)c1C
InChIInChI=1S/C13H24N2.C3H8/c1-7-9(3)12-11(5)13(10(4)8-2)15(6)14-12;1-3-2/h9-10H,7-8H2,1-6H3;3H2,1-2H3
InChIKeySQFBXKFRLPWQQB-UHFFFAOYSA-N
MW252.45 g/mol
LogP5.17
Rot. Bonds4

About 3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane

3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane (PubChem CID 144532911) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane.

Molecular Properties

Compound Name3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane
PubChem CID144532911
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane
SMILESCCC.CCC(C)c1nn(C)c(C(C)CC)c1C
InChIInChI=1S/C13H24N2.C3H8/c1-7-9(3)12-11(5)13(10(4)8-2)15(6)14-12;1-3-2/h9-10H,7-8H2,1-6H3;3H2,1-2H3
InChIKeySQFBXKFRLPWQQB-UHFFFAOYSA-N
XLogP5.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-hexan-2-yl-1,4-dimethylpyrazol-5-amine
CID 165492413
3-butan-2-yl-1,5-dimethyl-1,2,4-triazole;ethane
CID 177331117
3-butan-2-yl-1-methyl-4-(3-methylphenyl)pyrazol-5-amine
CID 62830810
5-butan-2-yl-3-butyl-1-methylpyrazol-4-ol
CID 166083008
6-butan-2-yl-1-methyl-3-propan-2-ylindazole
CID 174350260
3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one
CID 142345884
1-(1,4,5-trimethylpyrazol-3-yl)ethanamine
CID 82595274
1-butan-2-yl-2,3,4,5,6-pentamethylbenzene
CID 18724216
5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66011378
6-butan-2-yl-3,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 134516560
N-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide
CID 143618486
5-(3-butan-2-yl-1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridine
CID 71083875

Frequently Asked Questions

What is the IUPAC name of 3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane?
The IUPAC name of 3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane (CID 144532911) is 3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane.
What is the SMILES notation for 3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane?
The canonical SMILES for 3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane is CCC.CCC(C)c1nn(C)c(C(C)CC)c1C.
What is the InChIKey of 3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane?
The InChIKey is SQFBXKFRLPWQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2.C3H8/c1-7-9(3)12-11(5)13(10(4)8-2)15(6)14-12;1-3-2/h9-10H,7-8H2,1-6H3;3H2,1-2H3.
What are the key properties of 3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane?
3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane has a molecular weight of 252.45 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(butan-2-yl)-1,4-dimethylpyrazole;propane is sourced from PubChem (CID 144532911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).