3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole

C17H23ClN2 — CID 66036141

IUPAC3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(CC(CCl)c2ccccc2)n1
InChIInChI=1S/C17H23ClN2/c1-3-17(4-2)20-11-10-16(19-20)12-15(13-18)14-8-6-5-7-9-14/h5-11,15,17H,3-4,12-13H2,1-2H3
InChIKeyNKDQDWJMUOVXLD-UHFFFAOYSA-N
MW290.84 g/mol
LogP4.81
Rot. Bonds7

About 3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole

3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole (PubChem CID 66036141) has the molecular formula C17H23ClN2 and a molecular weight of 290.84 g/mol. Its IUPAC name is 3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole.

Molecular Properties

Compound Name3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole
PubChem CID66036141
Molecular FormulaC17H23ClN2
Molecular Weight290.84 g/mol
Exact Mass290.15
IUPAC Name3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(CC(CCl)c2ccccc2)n1
InChIInChI=1S/C17H23ClN2/c1-3-17(4-2)20-11-10-16(19-20)12-15(13-18)14-8-6-5-7-9-14/h5-11,15,17H,3-4,12-13H2,1-2H3
InChIKeyNKDQDWJMUOVXLD-UHFFFAOYSA-N
XLogP4.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.84
LogP ≤ 54.81
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-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole
CID 79433889
N-ethyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-phenylethanamine
CID 64777619
2-phenyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 65431517
2-(4-bromophenyl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-1-amine
CID 79430125
(1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine
CID 79001167
2-(3-bromophenyl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-1-ol
CID 79431157
1-(3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
CID 64786047
1-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 64785884
1-(1-pentan-3-ylpyrazol-3-yl)propan-2-ol
CID 64785051
1-(3-chlorophenyl)-N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
CID 64783752
2-(1-pentan-3-ylpyrazol-3-yl)-1-pyridin-3-ylethanol
CID 64784265
1-(1-pentan-3-ylpyrazol-3-yl)-3-phenoxypropan-2-ol
CID 64785290

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole?
The IUPAC name of 3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole (CID 66036141) is 3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole.
What is the SMILES notation for 3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole?
The canonical SMILES for 3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole is CCC(CC)n1ccc(CC(CCl)c2ccccc2)n1.
What is the InChIKey of 3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole?
The InChIKey is NKDQDWJMUOVXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2/c1-3-17(4-2)20-11-10-16(19-20)12-15(13-18)14-8-6-5-7-9-14/h5-11,15,17H,3-4,12-13H2,1-2H3.
What are the key properties of 3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole?
3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole has a molecular weight of 290.84 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole is sourced from PubChem (CID 66036141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).