3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole

C15H26Cl2N2 — CID 79448133

IUPAC3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CC(CCl)(CCl)CC(C)C)n1
InChIInChI=1S/C15H26Cl2N2/c1-5-13(4)19-7-6-14(18-19)9-15(10-16,11-17)8-12(2)3/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyRPINEFHSFGJLDX-UHFFFAOYSA-N
MW305.29 g/mol
LogP4.91
Rot. Bonds8

About 3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole

3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole (PubChem CID 79448133) has the molecular formula C15H26Cl2N2 and a molecular weight of 305.29 g/mol. Its IUPAC name is 3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole.

Molecular Properties

Compound Name3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole
PubChem CID79448133
Molecular FormulaC15H26Cl2N2
Molecular Weight305.29 g/mol
Exact Mass304.15
IUPAC Name3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CC(CCl)(CCl)CC(C)C)n1
InChIInChI=1S/C15H26Cl2N2/c1-5-13(4)19-7-6-14(18-19)9-15(10-16,11-17)8-12(2)3/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyRPINEFHSFGJLDX-UHFFFAOYSA-N
XLogP4.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2,2-bis(chloromethyl)pentyl]-1-butan-2-ylpyrazole
CID 79446937
1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole
CID 83151402
5-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-2-amine
CID 64778198
1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-2-amine
CID 65020467
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-N,2-diethylhexan-1-amine
CID 64777521
1-(1-butan-2-ylpyrazol-3-yl)-2-(2,5-dimethylphenyl)propan-2-amine
CID 64785649
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 83159858
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine
CID 65026559
1-(1-butan-2-ylpyrazol-3-yl)-2-(2-methylphenyl)propan-2-amine
CID 64784290
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-phenylbutan-1-ol
CID 66058093
1-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-4-methylpentan-2-amine
CID 64784151

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole?
The IUPAC name of 3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole (CID 79448133) is 3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole.
What is the SMILES notation for 3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole?
The canonical SMILES for 3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole is CCC(C)n1ccc(CC(CCl)(CCl)CC(C)C)n1.
What is the InChIKey of 3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole?
The InChIKey is RPINEFHSFGJLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26Cl2N2/c1-5-13(4)19-7-6-14(18-19)9-15(10-16,11-17)8-12(2)3/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of 3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole?
3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole has a molecular weight of 305.29 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole is sourced from PubChem (CID 79448133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).