benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

C18H15ClN2O2 — CID 33494359

IUPACbenzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C18H15ClN2O2/c19-17-9-5-4-8-15(17)11-21-12-16(10-20-21)18(22)23-13-14-6-2-1-3-7-14/h1-10,12H,11,13H2
InChIKeyRIXPDBIVILLJKO-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.94
Rot. Bonds5

About benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 33494359) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID33494359
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Namebenzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C18H15ClN2O2/c19-17-9-5-4-8-15(17)11-21-12-16(10-20-21)18(22)23-13-14-6-2-1-3-7-14/h1-10,12H,11,13H2
InChIKeyRIXPDBIVILLJKO-UHFFFAOYSA-N
XLogP3.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 18169852
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 38299688
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 55460804
[2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494892
[2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 42112516
2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
CID 68655091
1-[(2-chlorophenyl)methyl]-N'-(cyclopropanecarbonyl)pyrazole-4-carbohydrazide
CID 25393908
1-[(2-chlorophenyl)methyl]-N-cyclopentylpyrazole-4-carboxamide
CID 25392689
4-(chloromethyl)-1-[(2-chlorophenyl)methyl]pyrazole
CID 62730927
N-(2-amino-2-oxo-1-phenylethyl)-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide
CID 51315406
ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate
CID 81498202

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (CID 33494359) is benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is O=C(OCc1ccccc1)c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is RIXPDBIVILLJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c19-17-9-5-4-8-15(17)11-21-12-16(10-20-21)18(22)23-13-14-6-2-1-3-7-14/h1-10,12H,11,13H2.
What are the key properties of benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 326.78 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 33494359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).