1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole

C10H16BrClN2 — CID 65012337

IUPAC1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole
SMILESCc1c(Cl)cnn1CC(CBr)C(C)C
InChIInChI=1S/C10H16BrClN2/c1-7(2)9(4-11)6-14-8(3)10(12)5-13-14/h5,7,9H,4,6H2,1-3H3
InChIKeyRSQFVCLVHTYGKT-UHFFFAOYSA-N
MW279.61 g/mol
LogP3.51
Rot. Bonds4

About 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole

1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole (PubChem CID 65012337) has the molecular formula C10H16BrClN2 and a molecular weight of 279.61 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole
PubChem CID65012337
Molecular FormulaC10H16BrClN2
Molecular Weight279.61 g/mol
Exact Mass278.02
IUPAC Name1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole
SMILESCc1c(Cl)cnn1CC(CBr)C(C)C
InChIInChI=1S/C10H16BrClN2/c1-7(2)9(4-11)6-14-8(3)10(12)5-13-14/h5,7,9H,4,6H2,1-3H3
InChIKeyRSQFVCLVHTYGKT-UHFFFAOYSA-N
XLogP3.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.61
LogP ≤ 53.51
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-(4-chloro-5-methylpyrazol-1-yl)-1-(4-chlorophenyl)ethanol
CID 109411991
2-(4-chloro-5-methylpyrazol-1-yl)-1-(2-chlorophenyl)ethanol
CID 109411972
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole
CID 65010444
2-(4-chloro-5-methylpyrazol-1-yl)-1-cyclohexyl-N-ethylethanamine
CID 104747830
3-(4-chloro-5-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 64810937
4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole
CID 99827721
1-(4-chloro-5-methylpyrazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 109411962
1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one
CID 65011867
(2S)-2-(4-chloro-5-methylpyrazol-1-yl)propan-1-amine
CID 42576142
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-4-propan-2-ylbenzenesulfonamide
CID 22207416
ethyl 2-(4-chloro-5-methylpyrazol-1-yl)acetate
CID 59813966
5-(4-chloro-5-methylpyrazol-1-yl)-N'-hydroxypentanimidamide
CID 77037656

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole (CID 65012337) is 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole is Cc1c(Cl)cnn1CC(CBr)C(C)C.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole?
The InChIKey is RSQFVCLVHTYGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrClN2/c1-7(2)9(4-11)6-14-8(3)10(12)5-13-14/h5,7,9H,4,6H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole?
1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole has a molecular weight of 279.61 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole is sourced from PubChem (CID 65012337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).