1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole

C14H25ClN2 — CID 83151402

IUPAC1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole
SMILESCCC(C)n1ccc(CC(C)(CCl)C(C)C)n1
InChIInChI=1S/C14H25ClN2/c1-6-12(4)17-8-7-13(16-17)9-14(5,10-15)11(2)3/h7-8,11-12H,6,9-10H2,1-5H3
InChIKeyDQPBKFISAPYWFY-UHFFFAOYSA-N
MW256.82 g/mol
LogP4.30
Rot. Bonds6

About 1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole

1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole (PubChem CID 83151402) has the molecular formula C14H25ClN2 and a molecular weight of 256.82 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole
PubChem CID83151402
Molecular FormulaC14H25ClN2
Molecular Weight256.82 g/mol
Exact Mass256.17
IUPAC Name1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole
SMILESCCC(C)n1ccc(CC(C)(CCl)C(C)C)n1
InChIInChI=1S/C14H25ClN2/c1-6-12(4)17-8-7-13(16-17)9-14(5,10-15)11(2)3/h7-8,11-12H,6,9-10H2,1-5H3
InChIKeyDQPBKFISAPYWFY-UHFFFAOYSA-N
XLogP4.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.82
LogP ≤ 54.30
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

2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 83159858
3-[2,2-bis(chloromethyl)pentyl]-1-butan-2-ylpyrazole
CID 79446937
3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole
CID 79448133
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
1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one
CID 64783810
1-(1-butan-2-ylpyrazol-3-yl)-2-(2-methylphenyl)propan-2-amine
CID 64784290
2-(2-bromophenyl)-1-(1-butan-2-ylpyrazol-3-yl)propan-2-amine
CID 64783132
1-(1-butan-2-ylpyrazol-3-yl)-2-(2,5-dimethylphenyl)propan-2-amine
CID 64785649
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine
CID 65026559
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3-dimethylbutan-1-ol
CID 83139654
ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate
CID 106488707

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole?
The IUPAC name of 1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole (CID 83151402) is 1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole.
What is the SMILES notation for 1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole?
The canonical SMILES for 1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole is CCC(C)n1ccc(CC(C)(CCl)C(C)C)n1.
What is the InChIKey of 1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole?
The InChIKey is DQPBKFISAPYWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN2/c1-6-12(4)17-8-7-13(16-17)9-14(5,10-15)11(2)3/h7-8,11-12H,6,9-10H2,1-5H3.
What are the key properties of 1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole?
1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole has a molecular weight of 256.82 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole is sourced from PubChem (CID 83151402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).