1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole

C12H13ClN2 — CID 661809

IUPAC1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C12H13ClN2/c1-9-7-10(2)15(14-9)8-11-5-3-4-6-12(11)13/h3-7H,8H2,1-2H3
InChIKeyPXPUTDXELSBHAY-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.20
Rot. Bonds2

About 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole

1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole (PubChem CID 661809) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole
PubChem CID661809
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C12H13ClN2/c1-9-7-10(2)15(14-9)8-11-5-3-4-6-12(11)13/h3-7H,8H2,1-2H3
InChIKeyPXPUTDXELSBHAY-UHFFFAOYSA-N
XLogP3.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole (CID 661809) is 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole is Cc1cc(C)n(Cc2ccccc2Cl)n1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole?
The InChIKey is PXPUTDXELSBHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-9-7-10(2)15(14-9)8-11-5-3-4-6-12(11)13/h3-7H,8H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole?
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole has a molecular weight of 220.70 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 661809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).