1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloropropyl)-3,5-diethylpyrazole

C18H29ClN2 — CID 82698589

IUPAC1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloropropyl)-3,5-diethylpyrazole
SMILESCCc1nn(CC2CC3CCC2C3)c(CC)c1C(Cl)CC
InChIInChI=1S/C18H29ClN2/c1-4-15(19)18-16(5-2)20-21(17(18)6-3)11-14-10-12-7-8-13(14)9-12/h12-15H,4-11H2,1-3H3
InChIKeyLZWBHHNQHTVDAA-UHFFFAOYSA-N
MW308.90 g/mol
LogP5.13
Rot. Bonds6

About 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloropropyl)-3,5-diethylpyrazole

1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloropropyl)-3,5-diethylpyrazole (PubChem CID 82698589) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloropropyl)-3,5-diethylpyrazole.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloropropyl)-3,5-diethylpyrazole
PubChem CID82698589
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC Name1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloropropyl)-3,5-diethylpyrazole
SMILESCCc1nn(CC2CC3CCC2C3)c(CC)c1C(Cl)CC
InChIInChI=1S/C18H29ClN2/c1-4-15(19)18-16(5-2)20-21(17(18)6-3)11-14-10-12-7-8-13(14)9-12/h12-15H,4-11H2,1-3H3
InChIKeyLZWBHHNQHTVDAA-UHFFFAOYSA-N
XLogP5.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.90
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloropropyl)-3,5-diethylpyrazole?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloropropyl)-3,5-diethylpyrazole (CID 82698589) is 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloropropyl)-3,5-diethylpyrazole.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloropropyl)-3,5-diethylpyrazole?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloropropyl)-3,5-diethylpyrazole is CCc1nn(CC2CC3CCC2C3)c(CC)c1C(Cl)CC.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloropropyl)-3,5-diethylpyrazole?
The InChIKey is LZWBHHNQHTVDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-4-15(19)18-16(5-2)20-21(17(18)6-3)11-14-10-12-7-8-13(14)9-12/h12-15H,4-11H2,1-3H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloropropyl)-3,5-diethylpyrazole?
1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloropropyl)-3,5-diethylpyrazole has a molecular weight of 308.90 g/mol, XLogP of 5.13, 6 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-(1-chloropropyl)-3,5-diethylpyrazole is sourced from PubChem (CID 82698589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).