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

C14H24Cl2N2 — CID 79446937

IUPAC3-[2,2-bis(chloromethyl)pentyl]-1-butan-2-ylpyrazole
SMILESCCCC(CCl)(CCl)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C14H24Cl2N2/c1-4-7-14(10-15,11-16)9-13-6-8-18(17-13)12(3)5-2/h6,8,12H,4-5,7,9-11H2,1-3H3
InChIKeyVLNOPJWPYHSNLQ-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.66
Rot. Bonds8

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

3-[2,2-bis(chloromethyl)pentyl]-1-butan-2-ylpyrazole (PubChem CID 79446937) has the molecular formula C14H24Cl2N2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-[2,2-bis(chloromethyl)pentyl]-1-butan-2-ylpyrazole.

Molecular Properties

Compound Name3-[2,2-bis(chloromethyl)pentyl]-1-butan-2-ylpyrazole
PubChem CID79446937
Molecular FormulaC14H24Cl2N2
Molecular Weight291.27 g/mol
Exact Mass290.13
IUPAC Name3-[2,2-bis(chloromethyl)pentyl]-1-butan-2-ylpyrazole
SMILESCCCC(CCl)(CCl)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C14H24Cl2N2/c1-4-7-14(10-15,11-16)9-13-6-8-18(17-13)12(3)5-2/h6,8,12H,4-5,7,9-11H2,1-3H3
InChIKeyVLNOPJWPYHSNLQ-UHFFFAOYSA-N
XLogP4.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.66
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)-4-methylpentyl]-1-butan-2-ylpyrazole
CID 79448133
1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-2-amine
CID 65020467
1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole
CID 83151402
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-N,2-diethylhexan-1-amine
CID 64777521
5-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-2-amine
CID 64778198
1-butan-2-yl-3-propan-2-ylpyrazole
CID 66015540
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)-4,4-dimethylpentan-3-one
CID 64783810
3-(3-bromobutyl)-1-butan-2-ylpyrazole
CID 64779633

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(chloromethyl)pentyl]-1-butan-2-ylpyrazole?
The IUPAC name of 3-[2,2-bis(chloromethyl)pentyl]-1-butan-2-ylpyrazole (CID 79446937) is 3-[2,2-bis(chloromethyl)pentyl]-1-butan-2-ylpyrazole.
What is the SMILES notation for 3-[2,2-bis(chloromethyl)pentyl]-1-butan-2-ylpyrazole?
The canonical SMILES for 3-[2,2-bis(chloromethyl)pentyl]-1-butan-2-ylpyrazole is CCCC(CCl)(CCl)Cc1ccn(C(C)CC)n1.
What is the InChIKey of 3-[2,2-bis(chloromethyl)pentyl]-1-butan-2-ylpyrazole?
The InChIKey is VLNOPJWPYHSNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24Cl2N2/c1-4-7-14(10-15,11-16)9-13-6-8-18(17-13)12(3)5-2/h6,8,12H,4-5,7,9-11H2,1-3H3.
What are the key properties of 3-[2,2-bis(chloromethyl)pentyl]-1-butan-2-ylpyrazole?
3-[2,2-bis(chloromethyl)pentyl]-1-butan-2-ylpyrazole has a molecular weight of 291.27 g/mol, XLogP of 4.66, 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)pentyl]-1-butan-2-ylpyrazole is sourced from PubChem (CID 79446937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).