[2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate

C16H13Cl2N3O3 — CID 70621371

IUPAC[2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(OC(=O)c2ncco2)c1C
InChIInChI=1S/C16H13Cl2N3O3/c1-9-10(2)20-21(8-11-3-4-12(17)13(18)7-11)15(9)24-16(22)14-19-5-6-23-14/h3-7H,8H2,1-2H3
InChIKeyNNYJAZVQNHAYMU-UHFFFAOYSA-N
MW366.20 g/mol
LogP4.06
Rot. Bonds4

About [2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate

[2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate (PubChem CID 70621371) has the molecular formula C16H13Cl2N3O3 and a molecular weight of 366.20 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate
PubChem CID70621371
Molecular FormulaC16H13Cl2N3O3
Molecular Weight366.20 g/mol
Exact Mass365.03
IUPAC Name[2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(OC(=O)c2ncco2)c1C
InChIInChI=1S/C16H13Cl2N3O3/c1-9-10(2)20-21(8-11-3-4-12(17)13(18)7-11)15(9)24-16(22)14-19-5-6-23-14/h3-7H,8H2,1-2H3
InChIKeyNNYJAZVQNHAYMU-UHFFFAOYSA-N
XLogP4.06
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
The IUPAC name of [2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate (CID 70621371) is [2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(OC(=O)c2ncco2)c1C.
What is the InChIKey of [2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
The InChIKey is NNYJAZVQNHAYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O3/c1-9-10(2)20-21(8-11-3-4-12(17)13(18)7-11)15(9)24-16(22)14-19-5-6-23-14/h3-7H,8H2,1-2H3.
What are the key properties of [2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
[2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate has a molecular weight of 366.20 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)methyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate is sourced from PubChem (CID 70621371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).