3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile

C12H8ClFIN3 — CID 18326232

IUPAC3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile
SMILESCc1c(-c2cc(I)c(Cl)cc2F)nn(C)c1C#N
InChIInChI=1S/C12H8ClFIN3/c1-6-11(5-16)18(2)17-12(6)7-3-10(15)8(13)4-9(7)14/h3-4H,1-2H3
InChIKeyZRVGVDQGQAOKCR-UHFFFAOYSA-N
MW375.57 g/mol
LogP3.66
Rot. Bonds1

About 3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile

3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile (PubChem CID 18326232) has the molecular formula C12H8ClFIN3 and a molecular weight of 375.57 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile
PubChem CID18326232
Molecular FormulaC12H8ClFIN3
Molecular Weight375.57 g/mol
Exact Mass374.94
IUPAC Name3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile
SMILESCc1c(-c2cc(I)c(Cl)cc2F)nn(C)c1C#N
InChIInChI=1S/C12H8ClFIN3/c1-6-11(5-16)18(2)17-12(6)7-3-10(15)8(13)4-9(7)14/h3-4H,1-2H3
InChIKeyZRVGVDQGQAOKCR-UHFFFAOYSA-N
XLogP3.66
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.57
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The IUPAC name of 3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile (CID 18326232) is 3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile is Cc1c(-c2cc(I)c(Cl)cc2F)nn(C)c1C#N.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The InChIKey is ZRVGVDQGQAOKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFIN3/c1-6-11(5-16)18(2)17-12(6)7-3-10(15)8(13)4-9(7)14/h3-4H,1-2H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile?
3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile has a molecular weight of 375.57 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-5-iodophenyl)-1,4-dimethylpyrazole-5-carbonitrile is sourced from PubChem (CID 18326232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).