4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine

C17H16Cl2N4O — CID 68839829

IUPAC4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine
SMILESCOc1cc(Cl)cc(-c2nn(CCCCl)cc2-c2ccncn2)c1
InChIInChI=1S/C17H16Cl2N4O/c1-24-14-8-12(7-13(19)9-14)17-15(16-3-5-20-11-21-16)10-23(22-17)6-2-4-18/h3,5,7-11H,2,4,6H2,1H3
InChIKeyNTERPZZVVZQADH-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.30
Rot. Bonds6

About 4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine

4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine (PubChem CID 68839829) has the molecular formula C17H16Cl2N4O and a molecular weight of 363.25 g/mol. Its IUPAC name is 4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine.

Molecular Properties

Compound Name4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine
PubChem CID68839829
Molecular FormulaC17H16Cl2N4O
Molecular Weight363.25 g/mol
Exact Mass362.07
IUPAC Name4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine
SMILESCOc1cc(Cl)cc(-c2nn(CCCCl)cc2-c2ccncn2)c1
InChIInChI=1S/C17H16Cl2N4O/c1-24-14-8-12(7-13(19)9-14)17-15(16-3-5-20-11-21-16)10-23(22-17)6-2-4-18/h3,5,7-11H,2,4,6H2,1H3
InChIKeyNTERPZZVVZQADH-UHFFFAOYSA-N
XLogP4.30
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine?
The IUPAC name of 4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine (CID 68839829) is 4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine.
What is the SMILES notation for 4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine?
The canonical SMILES for 4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine is COc1cc(Cl)cc(-c2nn(CCCCl)cc2-c2ccncn2)c1.
What is the InChIKey of 4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine?
The InChIKey is NTERPZZVVZQADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O/c1-24-14-8-12(7-13(19)9-14)17-15(16-3-5-20-11-21-16)10-23(22-17)6-2-4-18/h3,5,7-11H,2,4,6H2,1H3.
What are the key properties of 4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine?
4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine has a molecular weight of 363.25 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine is sourced from PubChem (CID 68839829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).