1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole

C12H17ClN2 — CID 79550055

IUPAC1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole
SMILESClCc1cnn(CC2CC3CCC2C3)c1
InChIInChI=1S/C12H17ClN2/c13-5-10-6-14-15(7-10)8-12-4-9-1-2-11(12)3-9/h6-7,9,11-12H,1-5,8H2
InChIKeyXRTRDKWFEOUJQO-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.06
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole

1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole (PubChem CID 79550055) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole
PubChem CID79550055
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole
SMILESClCc1cnn(CC2CC3CCC2C3)c1
InChIInChI=1S/C12H17ClN2/c13-5-10-6-14-15(7-10)8-12-4-9-1-2-11(12)3-9/h6-7,9,11-12H,1-5,8H2
InChIKeyXRTRDKWFEOUJQO-UHFFFAOYSA-N
XLogP3.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.06
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

[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazol-4-yl]methanol
CID 79549795
1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazol-4-ol
CID 116799471
1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid
CID 79552080
1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one
CID 114965405
(7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202313
(1R,2S,4S)-2-(chloromethyl)bicyclo[2.2.1]heptane
CID 55301828
1-(2-bicyclo[2.2.1]heptanylmethyl)-4-methylpyrazol-3-amine
CID 79552476
2-(2-bicyclo[2.2.1]heptanyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 19292382
1-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-2-(chloromethyl)benzimidazole
CID 104838143
(2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine
CID 164644249
2-(2-bicyclo[2.2.1]heptanyl)-1-(1-propylpyrazol-4-yl)ethanamine
CID 115808203
1-[1-(2-bicyclo[2.2.1]heptanylmethyl)imidazol-4-yl]-N-methylmethanamine
CID 106718513

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole (CID 79550055) is 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole is ClCc1cnn(CC2CC3CCC2C3)c1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole?
The InChIKey is XRTRDKWFEOUJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c13-5-10-6-14-15(7-10)8-12-4-9-1-2-11(12)3-9/h6-7,9,11-12H,1-5,8H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole?
1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole has a molecular weight of 224.73 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole is sourced from PubChem (CID 79550055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).