1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole

C13H15ClN2O — CID 22715717

IUPAC1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole
SMILESCOc1ccc(-c2cnn(CCCCl)c2)cc1
InChIInChI=1S/C13H15ClN2O/c1-17-13-5-3-11(4-6-13)12-9-15-16(10-12)8-2-7-14/h3-6,9-10H,2,7-8H2,1H3
InChIKeyQINXFAMGTMTSBM-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.19
Rot. Bonds5

About 1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole

1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole (PubChem CID 22715717) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole
PubChem CID22715717
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole
SMILESCOc1ccc(-c2cnn(CCCCl)c2)cc1
InChIInChI=1S/C13H15ClN2O/c1-17-13-5-3-11(4-6-13)12-9-15-16(10-12)8-2-7-14/h3-6,9-10H,2,7-8H2,1H3
InChIKeyQINXFAMGTMTSBM-UHFFFAOYSA-N
XLogP3.19
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole?
The IUPAC name of 1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole (CID 22715717) is 1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole.
What is the SMILES notation for 1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole?
The canonical SMILES for 1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole is COc1ccc(-c2cnn(CCCCl)c2)cc1.
What is the InChIKey of 1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole?
The InChIKey is QINXFAMGTMTSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-17-13-5-3-11(4-6-13)12-9-15-16(10-12)8-2-7-14/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of 1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole?
1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole has a molecular weight of 250.73 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-4-(4-methoxyphenyl)pyrazole is sourced from PubChem (CID 22715717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).