1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole

C18H17ClN2O — CID 71602090

IUPAC1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole
SMILESCc1cc(Oc2cccc(Cn3cccn3)c2)cc(C)c1Cl
InChIInChI=1S/C18H17ClN2O/c1-13-9-17(10-14(2)18(13)19)22-16-6-3-5-15(11-16)12-21-8-4-7-20-21/h3-11H,12H2,1-2H3
InChIKeyNIEYHUMKANGYNC-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.99
Rot. Bonds4

About 1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole

1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole (PubChem CID 71602090) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole.

Molecular Properties

Compound Name1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole
PubChem CID71602090
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole
SMILESCc1cc(Oc2cccc(Cn3cccn3)c2)cc(C)c1Cl
InChIInChI=1S/C18H17ClN2O/c1-13-9-17(10-14(2)18(13)19)22-16-6-3-5-15(11-16)12-21-8-4-7-20-21/h3-11H,12H2,1-2H3
InChIKeyNIEYHUMKANGYNC-UHFFFAOYSA-N
XLogP4.99
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole?
The IUPAC name of 1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole (CID 71602090) is 1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole.
What is the SMILES notation for 1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole?
The canonical SMILES for 1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole is Cc1cc(Oc2cccc(Cn3cccn3)c2)cc(C)c1Cl.
What is the InChIKey of 1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole?
The InChIKey is NIEYHUMKANGYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-13-9-17(10-14(2)18(13)19)22-16-6-3-5-15(11-16)12-21-8-4-7-20-21/h3-11H,12H2,1-2H3.
What are the key properties of 1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole?
1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole has a molecular weight of 312.80 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]pyrazole is sourced from PubChem (CID 71602090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).