4-(1-chloropropyl)-1-dodecylpyrazole

C18H33ClN2 — CID 63512488

IUPAC4-(1-chloropropyl)-1-dodecylpyrazole
SMILESCCCCCCCCCCCCn1cc(C(Cl)CC)cn1
InChIInChI=1S/C18H33ClN2/c1-3-5-6-7-8-9-10-11-12-13-14-21-16-17(15-20-21)18(19)4-2/h15-16,18H,3-14H2,1-2H3
InChIKeyWMPXFPUPBIZVQA-UHFFFAOYSA-N
MW312.93 g/mol
LogP6.49
Rot. Bonds13

About 4-(1-chloropropyl)-1-dodecylpyrazole

4-(1-chloropropyl)-1-dodecylpyrazole (PubChem CID 63512488) has the molecular formula C18H33ClN2 and a molecular weight of 312.93 g/mol. Its IUPAC name is 4-(1-chloropropyl)-1-dodecylpyrazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-1-dodecylpyrazole
PubChem CID63512488
Molecular FormulaC18H33ClN2
Molecular Weight312.93 g/mol
Exact Mass312.23
IUPAC Name4-(1-chloropropyl)-1-dodecylpyrazole
SMILESCCCCCCCCCCCCn1cc(C(Cl)CC)cn1
InChIInChI=1S/C18H33ClN2/c1-3-5-6-7-8-9-10-11-12-13-14-21-16-17(15-20-21)18(19)4-2/h15-16,18H,3-14H2,1-2H3
InChIKeyWMPXFPUPBIZVQA-UHFFFAOYSA-N
XLogP6.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.93
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-butylpyrazol-4-yl)propan-1-amine
CID 62731708
4-(1-chloropropyl)-1-(2-propan-2-ylsulfonylethyl)pyrazole
CID 106730682
2,2,2-trifluoro-1-(1-pentylpyrazol-4-yl)ethanol
CID 134509611
4-(1-chloropropyl)-1-[(1-ethylpyrazol-4-yl)methyl]pyrazole
CID 62729663
1-octylpyrazole-4-sulfonyl chloride
CID 60912236
1-[(4-chlorophenyl)methyl]-4-(1-chloropropyl)pyrazole
CID 55109177
1,4-dipentylpyrazole
CID 70562897
1-(1-pentylpyrazol-4-yl)butan-2-amine
CID 62731678
1-pentyl-4-(trifluoromethyl)pyrazole
CID 173052071
N-[(1-heptylpyrazol-4-yl)methyl]propan-2-amine
CID 55111059
4-butan-2-yl-1-propylpyrazole
CID 130194925
1-(1-ethylpyrazol-4-yl)dodecan-1-ol
CID 115778864

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)-1-dodecylpyrazole?
The IUPAC name of 4-(1-chloropropyl)-1-dodecylpyrazole (CID 63512488) is 4-(1-chloropropyl)-1-dodecylpyrazole.
What is the SMILES notation for 4-(1-chloropropyl)-1-dodecylpyrazole?
The canonical SMILES for 4-(1-chloropropyl)-1-dodecylpyrazole is CCCCCCCCCCCCn1cc(C(Cl)CC)cn1.
What is the InChIKey of 4-(1-chloropropyl)-1-dodecylpyrazole?
The InChIKey is WMPXFPUPBIZVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33ClN2/c1-3-5-6-7-8-9-10-11-12-13-14-21-16-17(15-20-21)18(19)4-2/h15-16,18H,3-14H2,1-2H3.
What are the key properties of 4-(1-chloropropyl)-1-dodecylpyrazole?
4-(1-chloropropyl)-1-dodecylpyrazole has a molecular weight of 312.93 g/mol, XLogP of 6.49, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-1-dodecylpyrazole is sourced from PubChem (CID 63512488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).