1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole

C18H17ClN2O — CID 141397830

IUPAC1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole
SMILESCc1ccn(-c2ccc(OCc3ccccc3C)c(Cl)c2)n1
InChIInChI=1S/C18H17ClN2O/c1-13-5-3-4-6-15(13)12-22-18-8-7-16(11-17(18)19)21-10-9-14(2)20-21/h3-11H,12H2,1-2H3
InChIKeyXYVQDHIRWVIXAN-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.72
Rot. Bonds4

About 1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole

1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole (PubChem CID 141397830) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole.

Molecular Properties

Compound Name1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole
PubChem CID141397830
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole
SMILESCc1ccn(-c2ccc(OCc3ccccc3C)c(Cl)c2)n1
InChIInChI=1S/C18H17ClN2O/c1-13-5-3-4-6-15(13)12-22-18-8-7-16(11-17(18)19)21-10-9-14(2)20-21/h3-11H,12H2,1-2H3
InChIKeyXYVQDHIRWVIXAN-UHFFFAOYSA-N
XLogP4.72
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 ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole?
The IUPAC name of 1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole (CID 141397830) is 1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole.
What is the SMILES notation for 1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole?
The canonical SMILES for 1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole is Cc1ccn(-c2ccc(OCc3ccccc3C)c(Cl)c2)n1.
What is the InChIKey of 1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole?
The InChIKey is XYVQDHIRWVIXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-13-5-3-4-6-15(13)12-22-18-8-7-16(11-17(18)19)21-10-9-14(2)20-21/h3-11H,12H2,1-2H3.
What are the key properties of 1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole?
1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole has a molecular weight of 312.80 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole is sourced from PubChem (CID 141397830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).