4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole

C13H14ClIN2O — CID 89363553

IUPAC4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole
SMILESCCc1n[nH]c(C)c1Oc1cc(Cl)cc(CI)c1
InChIInChI=1S/C13H14ClIN2O/c1-3-12-13(8(2)16-17-12)18-11-5-9(7-15)4-10(14)6-11/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyRPJGTISDPMBVKB-UHFFFAOYSA-N
MW376.63 g/mol
LogP4.66
Rot. Bonds4

About 4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole

4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole (PubChem CID 89363553) has the molecular formula C13H14ClIN2O and a molecular weight of 376.63 g/mol. Its IUPAC name is 4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole
PubChem CID89363553
Molecular FormulaC13H14ClIN2O
Molecular Weight376.63 g/mol
Exact Mass375.98
IUPAC Name4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole
SMILESCCc1n[nH]c(C)c1Oc1cc(Cl)cc(CI)c1
InChIInChI=1S/C13H14ClIN2O/c1-3-12-13(8(2)16-17-12)18-11-5-9(7-15)4-10(14)6-11/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyRPJGTISDPMBVKB-UHFFFAOYSA-N
XLogP4.66
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole?
The IUPAC name of 4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole (CID 89363553) is 4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole.
What is the SMILES notation for 4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole?
The canonical SMILES for 4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole is CCc1n[nH]c(C)c1Oc1cc(Cl)cc(CI)c1.
What is the InChIKey of 4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole?
The InChIKey is RPJGTISDPMBVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClIN2O/c1-3-12-13(8(2)16-17-12)18-11-5-9(7-15)4-10(14)6-11/h4-6H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole?
4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole has a molecular weight of 376.63 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole is sourced from PubChem (CID 89363553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).