1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole

C15H12Cl2FN3 — CID 141189299

IUPAC1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole
SMILESCC(c1cc(F)c(Cl)cc1Cl)n1cc(-c2cc[nH]c2)cn1
InChIInChI=1S/C15H12Cl2FN3/c1-9(12-4-15(18)14(17)5-13(12)16)21-8-11(7-20-21)10-2-3-19-6-10/h2-9,19H,1H3
InChIKeyWCMYBZCAQYZPOA-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.93
Rot. Bonds3

About 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole

1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole (PubChem CID 141189299) has the molecular formula C15H12Cl2FN3 and a molecular weight of 324.19 g/mol. Its IUPAC name is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole.

Molecular Properties

Compound Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole
PubChem CID141189299
Molecular FormulaC15H12Cl2FN3
Molecular Weight324.19 g/mol
Exact Mass323.04
IUPAC Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole
SMILESCC(c1cc(F)c(Cl)cc1Cl)n1cc(-c2cc[nH]c2)cn1
InChIInChI=1S/C15H12Cl2FN3/c1-9(12-4-15(18)14(17)5-13(12)16)21-8-11(7-20-21)10-2-3-19-6-10/h2-9,19H,1H3
InChIKeyWCMYBZCAQYZPOA-UHFFFAOYSA-N
XLogP4.93
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole?
The IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole (CID 141189299) is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole.
What is the SMILES notation for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole?
The canonical SMILES for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole is CC(c1cc(F)c(Cl)cc1Cl)n1cc(-c2cc[nH]c2)cn1.
What is the InChIKey of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole?
The InChIKey is WCMYBZCAQYZPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FN3/c1-9(12-4-15(18)14(17)5-13(12)16)21-8-11(7-20-21)10-2-3-19-6-10/h2-9,19H,1H3.
What are the key properties of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole?
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole has a molecular weight of 324.19 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-pyrrol-3-yl)pyrazole is sourced from PubChem (CID 141189299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).