1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole

C13H20BrClN2 — CID 65010444

IUPAC1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole
SMILESCc1c(Cl)cnn1CC1(CBr)CCCCCC1
InChIInChI=1S/C13H20BrClN2/c1-11-12(15)8-16-17(11)10-13(9-14)6-4-2-3-5-7-13/h8H,2-7,9-10H2,1H3
InChIKeyXGECIHGLKMMRBC-UHFFFAOYSA-N
MW319.67 g/mol
LogP4.58
Rot. Bonds3

About 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole

1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole (PubChem CID 65010444) has the molecular formula C13H20BrClN2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole
PubChem CID65010444
Molecular FormulaC13H20BrClN2
Molecular Weight319.67 g/mol
Exact Mass318.05
IUPAC Name1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole
SMILESCc1c(Cl)cnn1CC1(CBr)CCCCCC1
InChIInChI=1S/C13H20BrClN2/c1-11-12(15)8-16-17(11)10-13(9-14)6-4-2-3-5-7-13/h8H,2-7,9-10H2,1H3
InChIKeyXGECIHGLKMMRBC-UHFFFAOYSA-N
XLogP4.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 54.58
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-[(4-chloro-5-methylpyrazol-1-yl)methyl]oxetan-3-yl]methanol
CID 130965407
1-[[1-(bromomethyl)cyclopentyl]methyl]-4-methylpyrazole
CID 65001484
1-[[1-(bromomethyl)cyclopentyl]methyl]-4,5-dimethylimidazole
CID 65001330
4-iodo-1-[[1-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole
CID 89497915
2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 114394395
1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole
CID 65001777
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole
CID 65010299
1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-5-methylpyrazole
CID 65012337
1-[[1-(bromomethyl)cyclopentyl]methyl]azetidine
CID 130548196
1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole
CID 65008515
1-[[1-(bromomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole
CID 65008892
2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66273035

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole?
The IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole (CID 65010444) is 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole.
What is the SMILES notation for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole?
The canonical SMILES for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole is Cc1c(Cl)cnn1CC1(CBr)CCCCCC1.
What is the InChIKey of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole?
The InChIKey is XGECIHGLKMMRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2/c1-11-12(15)8-16-17(11)10-13(9-14)6-4-2-3-5-7-13/h8H,2-7,9-10H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole?
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole has a molecular weight of 319.67 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-chloro-5-methylpyrazole is sourced from PubChem (CID 65010444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).