3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole

C13H13ClN2 — CID 154693107

IUPAC3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole
SMILESC=Cc1cc(Cc2ccc(Cl)cc2)nn1C
InChIInChI=1S/C13H13ClN2/c1-3-13-9-12(15-16(13)2)8-10-4-6-11(14)7-5-10/h3-7,9H,1,8H2,2H3
InChIKeyVABKRLYTHPSHTA-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.31
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole

3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole (PubChem CID 154693107) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole
PubChem CID154693107
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole
SMILESC=Cc1cc(Cc2ccc(Cl)cc2)nn1C
InChIInChI=1S/C13H13ClN2/c1-3-13-9-12(15-16(13)2)8-10-4-6-11(14)7-5-10/h3-7,9H,1,8H2,2H3
InChIKeyVABKRLYTHPSHTA-UHFFFAOYSA-N
XLogP3.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde
CID 115093132
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde
CID 115093118
4-chloro-6-[(4-chlorophenyl)methyl]-2-methylpyrimidine
CID 121205787
[3-[(3-chlorophenyl)methyl]-1-methylpyrazol-5-yl]methanamine
CID 115092957
5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole
CID 15917217
4-[[5-(aminomethyl)-1-methylpyrazol-3-yl]methyl]phenol
CID 115093107
2-[5-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82481043
1-chloro-4-[(2-ethenylphenyl)methyl]benzene
CID 21218414
1-chloro-4-(2-methylbut-3-enyl)benzene
CID 83931184
2-[(4-chlorophenyl)methyl]-5-methylimidazo[1,2-a]pyridine
CID 117132832
2-[(4-chlorophenyl)methyl]-5-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 122619985
3-[(4-chlorophenyl)methyl]-1,2-thiazol-5-amine
CID 131260397

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole (CID 154693107) is 3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole is C=Cc1cc(Cc2ccc(Cl)cc2)nn1C.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole?
The InChIKey is VABKRLYTHPSHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c1-3-13-9-12(15-16(13)2)8-10-4-6-11(14)7-5-10/h3-7,9H,1,8H2,2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole?
3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole has a molecular weight of 232.71 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole is sourced from PubChem (CID 154693107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).