benzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate

C24H18Cl2N2O2 — CID 54487147

IUPACbenzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
SMILESO=C(Cc1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1Cl)OCc1ccccc1
InChIInChI=1S/C24H18Cl2N2O2/c25-19-13-11-18(12-14-19)23-21(15-22(29)30-16-17-7-3-1-4-8-17)24(26)28(27-23)20-9-5-2-6-10-20/h1-14H,15-16H2
InChIKeyXTCWWRSHXYLOBW-UHFFFAOYSA-N
MW437.33 g/mol
LogP6.13
Rot. Bonds6

About benzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate

benzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate (PubChem CID 54487147) has the molecular formula C24H18Cl2N2O2 and a molecular weight of 437.33 g/mol. Its IUPAC name is benzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
PubChem CID54487147
Molecular FormulaC24H18Cl2N2O2
Molecular Weight437.33 g/mol
Exact Mass436.07
IUPAC Namebenzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
SMILESO=C(Cc1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1Cl)OCc1ccccc1
InChIInChI=1S/C24H18Cl2N2O2/c25-19-13-11-18(12-14-19)23-21(15-22(29)30-16-17-7-3-1-4-8-17)24(26)28(27-23)20-9-5-2-6-10-20/h1-14H,15-16H2
InChIKeyXTCWWRSHXYLOBW-UHFFFAOYSA-N
XLogP6.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.33
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-chloro-1,3-diphenylpyrazol-4-yl)acetate
CID 54099322
2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethanimidamide;hydrochloride
CID 21418346
2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 54421262
3-(5-chloro-1,3-diphenylpyrazol-4-yl)propan-1-ol
CID 170887609
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate
CID 4846573
5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
CID 139225071
3-(4-chlorophenyl)-1-phenylindazole
CID 102190683
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576220
3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea
CID 42685189
(4-chlorophenyl)methyl 2-phenylsulfanylacetate
CID 533039
(4-chlorophenyl)methyl 2-anilinoacetate
CID 65127190
benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate
CID 42685853

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
The IUPAC name of benzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate (CID 54487147) is benzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate.
What is the SMILES notation for benzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
The canonical SMILES for benzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate is O=C(Cc1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1Cl)OCc1ccccc1.
What is the InChIKey of benzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
The InChIKey is XTCWWRSHXYLOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O2/c25-19-13-11-18(12-14-19)23-21(15-22(29)30-16-17-7-3-1-4-8-17)24(26)28(27-23)20-9-5-2-6-10-20/h1-14H,15-16H2.
What are the key properties of benzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
benzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate has a molecular weight of 437.33 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate is sourced from PubChem (CID 54487147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).