4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole

C18H25ClN2 — CID 63514750

IUPAC4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole
SMILESCCC(Cl)c1c(C)nn(Cc2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C18H25ClN2/c1-6-17(19)18-13(4)20-21(14(18)5)11-15-7-9-16(10-8-15)12(2)3/h7-10,12,17H,6,11H2,1-5H3
InChIKeySMAPNOFKOIOTNW-UHFFFAOYSA-N
MW304.87 g/mol
LogP5.36
Rot. Bonds5

About 4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole

4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole (PubChem CID 63514750) has the molecular formula C18H25ClN2 and a molecular weight of 304.87 g/mol. Its IUPAC name is 4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole
PubChem CID63514750
Molecular FormulaC18H25ClN2
Molecular Weight304.87 g/mol
Exact Mass304.17
IUPAC Name4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole
SMILESCCC(Cl)c1c(C)nn(Cc2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C18H25ClN2/c1-6-17(19)18-13(4)20-21(14(18)5)11-15-7-9-16(10-8-15)12(2)3/h7-10,12,17H,6,11H2,1-5H3
InChIKeySMAPNOFKOIOTNW-UHFFFAOYSA-N
XLogP5.36
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.87
LogP ≤ 55.36
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 4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole?
The IUPAC name of 4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole (CID 63514750) is 4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole.
What is the SMILES notation for 4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole?
The canonical SMILES for 4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole is CCC(Cl)c1c(C)nn(Cc2ccc(C(C)C)cc2)c1C.
What is the InChIKey of 4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole?
The InChIKey is SMAPNOFKOIOTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2/c1-6-17(19)18-13(4)20-21(14(18)5)11-15-7-9-16(10-8-15)12(2)3/h7-10,12,17H,6,11H2,1-5H3.
What are the key properties of 4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole?
4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole has a molecular weight of 304.87 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole is sourced from PubChem (CID 63514750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).