5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole

C18H17ClN2O — CID 3734300

IUPAC5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole
SMILESCOC(c1ccccc1)c1c(-c2ccccc2)nn(C)c1Cl
InChIInChI=1S/C18H17ClN2O/c1-21-18(19)15(16(20-21)13-9-5-3-6-10-13)17(22-2)14-11-7-4-8-12-14/h3-12,17H,1-2H3
InChIKeyGNFHAMHITFBPIH-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.48
Rot. Bonds4

About 5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole

5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole (PubChem CID 3734300) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole.

Molecular Properties

Compound Name5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole
PubChem CID3734300
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole
SMILESCOC(c1ccccc1)c1c(-c2ccccc2)nn(C)c1Cl
InChIInChI=1S/C18H17ClN2O/c1-21-18(19)15(16(20-21)13-9-5-3-6-10-13)17(22-2)14-11-7-4-8-12-14/h3-12,17H,1-2H3
InChIKeyGNFHAMHITFBPIH-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole?
The IUPAC name of 5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole (CID 3734300) is 5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole.
What is the SMILES notation for 5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole?
The canonical SMILES for 5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole is COC(c1ccccc1)c1c(-c2ccccc2)nn(C)c1Cl.
What is the InChIKey of 5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole?
The InChIKey is GNFHAMHITFBPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-21-18(19)15(16(20-21)13-9-5-3-6-10-13)17(22-2)14-11-7-4-8-12-14/h3-12,17H,1-2H3.
What are the key properties of 5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole?
5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole has a molecular weight of 312.80 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole is sourced from PubChem (CID 3734300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).