3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine

C19H22IN3 — CID 89324757

IUPAC3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine
SMILESCCCCCCc1cnn2c(CI)cc(-c3ccccc3)nc12
InChIInChI=1S/C19H22IN3/c1-2-3-4-6-11-16-14-21-23-17(13-20)12-18(22-19(16)23)15-9-7-5-8-10-15/h5,7-10,12,14H,2-4,6,11,13H2,1H3
InChIKeyZETQFGBAEWQKJH-UHFFFAOYSA-N
MW419.31 g/mol
LogP5.45
Rot. Bonds7

About 3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine

3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine (PubChem CID 89324757) has the molecular formula C19H22IN3 and a molecular weight of 419.31 g/mol. Its IUPAC name is 3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine
PubChem CID89324757
Molecular FormulaC19H22IN3
Molecular Weight419.31 g/mol
Exact Mass419.09
IUPAC Name3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine
SMILESCCCCCCc1cnn2c(CI)cc(-c3ccccc3)nc12
InChIInChI=1S/C19H22IN3/c1-2-3-4-6-11-16-14-21-23-17(13-20)12-18(22-19(16)23)15-9-7-5-8-10-15/h5,7-10,12,14H,2-4,6,11,13H2,1H3
InChIKeyZETQFGBAEWQKJH-UHFFFAOYSA-N
XLogP5.45
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-hexyl-2-phenylpyrazolo[1,5-a]pyridine
CID 51031860
3-benzyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 15285460
2-octylazulene
CID 101406191
3-ethyl-5-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 104617872
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
5-hexyl-3-phenyl-1,2-oxazole
CID 15445646
1,1'-biphenyl;hexadecane
CID 173308514
4-[[(3-ethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1H-pyridin-2-one
CID 11221666

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine (CID 89324757) is 3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine is CCCCCCc1cnn2c(CI)cc(-c3ccccc3)nc12.
What is the InChIKey of 3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is ZETQFGBAEWQKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN3/c1-2-3-4-6-11-16-14-21-23-17(13-20)12-18(22-19(16)23)15-9-7-5-8-10-15/h5,7-10,12,14H,2-4,6,11,13H2,1H3.
What are the key properties of 3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine?
3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 419.31 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-7-(iodomethyl)-5-phenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 89324757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).