(2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C20H16ClN3O2 — CID 8844805

IUPAC(2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1ccccc1C#N
InChIInChI=1S/C20H16ClN3O2/c1-14-18(19(21)24(23-14)12-15-7-3-2-4-8-15)20(25)26-13-17-10-6-5-9-16(17)11-22/h2-10H,12-13H2,1H3
InChIKeyVEDBASDCQCRHFM-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.12
Rot. Bonds5

About (2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

(2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 8844805) has the molecular formula C20H16ClN3O2 and a molecular weight of 365.82 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID8844805
Molecular FormulaC20H16ClN3O2
Molecular Weight365.82 g/mol
Exact Mass365.09
IUPAC Name(2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1ccccc1C#N
InChIInChI=1S/C20H16ClN3O2/c1-14-18(19(21)24(23-14)12-15-7-3-2-4-8-15)20(25)26-13-17-10-6-5-9-16(17)11-22/h2-10H,12-13H2,1H3
InChIKeyVEDBASDCQCRHFM-UHFFFAOYSA-N
XLogP4.12
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-fluorophenyl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355685
(2-nitrophenyl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690844
[2-(4-cyanoanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575890
(2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 40752269
[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2508289
(2,4-dichlorophenyl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3389275
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914061
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 46810859
1-benzyl-5-chloro-N,N-diethyl-3-methylpyrazole-4-carboxamide
CID 78777237
1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide
CID 39858414
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575765
5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 46698990

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of (2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 8844805) is (2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for (2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for (2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1ccccc1C#N.
What is the InChIKey of (2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is VEDBASDCQCRHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2/c1-14-18(19(21)24(23-14)12-15-7-3-2-4-8-15)20(25)26-13-17-10-6-5-9-16(17)11-22/h2-10H,12-13H2,1H3.
What are the key properties of (2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
(2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 365.82 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 8844805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).