[(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C15H16ClN3O4 — CID 7869554

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@H](C)c2ccccc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN3O4/c1-9-15(19(21)22)10(2)18(17-9)8-14(20)23-11(3)12-6-4-5-7-13(12)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1
InChIKeyFCQQSIWUXWSZEY-LLVKDONJSA-N
MW337.76 g/mol
LogP3.37
Rot. Bonds5

About [(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869554) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869554
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@H](C)c2ccccc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN3O4/c1-9-15(19(21)22)10(2)18(17-9)8-14(20)23-11(3)12-6-4-5-7-13(12)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1
InChIKeyFCQQSIWUXWSZEY-LLVKDONJSA-N
XLogP3.37
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869238
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852199
[(1R)-1-(3-nitrophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852093
(3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 26099907
[(1R)-2-oxo-1,2-diphenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869203
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869312
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869383
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 55319511
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869324
N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 55383344
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869270

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869554) is [(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)O[C@H](C)c2ccccc2Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is FCQQSIWUXWSZEY-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-9-15(19(21)22)10(2)18(17-9)8-14(20)23-11(3)12-6-4-5-7-13(12)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 337.76 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).