4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole

C15H22BrClN2 — CID 107383751

IUPAC4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(CC2=CC(Cl)CCCC2)c1Br
InChIInChI=1S/C15H22BrClN2/c1-3-13-15(16)14(19(4-2)18-13)10-11-7-5-6-8-12(17)9-11/h9,12H,3-8,10H2,1-2H3
InChIKeyVBWGGUVXSDGAEV-UHFFFAOYSA-N
MW345.71 g/mol
LogP4.88
Rot. Bonds4

About 4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole

4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole (PubChem CID 107383751) has the molecular formula C15H22BrClN2 and a molecular weight of 345.71 g/mol. Its IUPAC name is 4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole
PubChem CID107383751
Molecular FormulaC15H22BrClN2
Molecular Weight345.71 g/mol
Exact Mass344.07
IUPAC Name4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(CC2=CC(Cl)CCCC2)c1Br
InChIInChI=1S/C15H22BrClN2/c1-3-13-15(16)14(19(4-2)18-13)10-11-7-5-6-8-12(17)9-11/h9,12H,3-8,10H2,1-2H3
InChIKeyVBWGGUVXSDGAEV-UHFFFAOYSA-N
XLogP4.88
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol
CID 107383447
4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole
CID 107384041
[2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine
CID 81011059
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-N-methylcyclohexan-1-amine
CID 102633202
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol
CID 116660165
1-(7-bicyclo[4.1.0]heptanyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methylethanamine
CID 105002348
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one
CID 104679680
4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole
CID 79448216
4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-methylthiolan-3-amine
CID 83196932
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 115779510
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-ol
CID 114451911
4-bromo-5-[(2-cyclopropylpyrrolidin-2-yl)methyl]-1,3-diethylpyrazole
CID 66466489

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole?
The IUPAC name of 4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole (CID 107383751) is 4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole.
What is the SMILES notation for 4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole?
The canonical SMILES for 4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole is CCc1nn(CC)c(CC2=CC(Cl)CCCC2)c1Br.
What is the InChIKey of 4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole?
The InChIKey is VBWGGUVXSDGAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClN2/c1-3-13-15(16)14(19(4-2)18-13)10-11-7-5-6-8-12(17)9-11/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole?
4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole has a molecular weight of 345.71 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole is sourced from PubChem (CID 107383751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).