4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole

C14H21BrN2 — CID 103018348

IUPAC4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole
SMILESCn1cc(CCC2(CBr)CC3CCC2C3)cn1
InChIInChI=1S/C14H21BrN2/c1-17-9-12(8-16-17)4-5-14(10-15)7-11-2-3-13(14)6-11/h8-9,11,13H,2-7,10H2,1H3
InChIKeyQFZQBEDULPZFNV-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.55
Rot. Bonds4

About 4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole

4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole (PubChem CID 103018348) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole
PubChem CID103018348
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole
SMILESCn1cc(CCC2(CBr)CC3CCC2C3)cn1
InChIInChI=1S/C14H21BrN2/c1-17-9-12(8-16-17)4-5-14(10-15)7-11-2-3-13(14)6-11/h8-9,11,13H,2-7,10H2,1H3
InChIKeyQFZQBEDULPZFNV-UHFFFAOYSA-N
XLogP3.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.55
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

N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine
CID 62725957
3-[2-(1-methylpyrazol-4-yl)ethyl]azetidin-3-ol
CID 103006388
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836
3-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentan-1-ol
CID 103006291
[3-[2-(1-methylpyrazol-4-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]methanamine
CID 103014754
3-amino-1-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentan-1-ol
CID 103006526
1-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentan-1-ol
CID 103005734
3-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentan-1-amine
CID 103007104
1-[2-[(1-ethylpyrazol-4-yl)methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine
CID 55106783
3-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-ol
CID 106874124
2,4,4-trimethyl-1-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-ol
CID 103006543
N-[[2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolan-3-yl]methyl]cyclopropanamine
CID 103014853

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole?
The IUPAC name of 4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole (CID 103018348) is 4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole is Cn1cc(CCC2(CBr)CC3CCC2C3)cn1.
What is the InChIKey of 4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole?
The InChIKey is QFZQBEDULPZFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-17-9-12(8-16-17)4-5-14(10-15)7-11-2-3-13(14)6-11/h8-9,11,13H,2-7,10H2,1H3.
What are the key properties of 4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole?
4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole has a molecular weight of 297.24 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole is sourced from PubChem (CID 103018348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).