[(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

C19H14ClN3O2 — CID 8820486

IUPAC[(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESC[C@@H](C#N)OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN3O2/c1-13(11-21)25-19(24)17-12-23(16-5-3-2-4-6-16)22-18(17)14-7-9-15(20)10-8-14/h2-10,12-13H,1H3/t13-/m0/s1
InChIKeyTYKPJNYAICMCHY-ZDUSSCGKSA-N
MW351.79 g/mol
LogP4.26
Rot. Bonds4

About [(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

[(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 8820486) has the molecular formula C19H14ClN3O2 and a molecular weight of 351.79 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID8820486
Molecular FormulaC19H14ClN3O2
Molecular Weight351.79 g/mol
Exact Mass351.08
IUPAC Name[(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESC[C@@H](C#N)OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN3O2/c1-13(11-21)25-19(24)17-12-23(16-5-3-2-4-6-16)22-18(17)14-7-9-15(20)10-8-14/h2-10,12-13H,1H3/t13-/m0/s1
InChIKeyTYKPJNYAICMCHY-ZDUSSCGKSA-N
XLogP4.26
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 16531032
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842147
(1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2339151
(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842156
3-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 42988922
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 16531009
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 3710502
[(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 7842037
[(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820366
[(1S)-1-cyanoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841935
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
CID 7063562
[(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796860

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (CID 8820486) is [(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is C[C@@H](C#N)OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is TYKPJNYAICMCHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H14ClN3O2/c1-13(11-21)25-19(24)17-12-23(16-5-3-2-4-6-16)22-18(17)14-7-9-15(20)10-8-14/h2-10,12-13H,1H3/t13-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
[(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 351.79 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 8820486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).