[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate

C17H14Cl2N4O2 — CID 21314311

IUPAC[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate
SMILESCc1cc(OC(=O)c2cnccn2)n(C(C)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H14Cl2N4O2/c1-10-7-16(25-17(24)15-9-20-5-6-21-15)23(22-10)11(2)12-3-4-13(18)14(19)8-12/h3-9,11H,1-2H3
InChIKeyZHVSVALPRNIUQN-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.12
Rot. Bonds4

About [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate

[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate (PubChem CID 21314311) has the molecular formula C17H14Cl2N4O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate
PubChem CID21314311
Molecular FormulaC17H14Cl2N4O2
Molecular Weight377.23 g/mol
Exact Mass376.05
IUPAC Name[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate
SMILESCc1cc(OC(=O)c2cnccn2)n(C(C)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H14Cl2N4O2/c1-10-7-16(25-17(24)15-9-20-5-6-21-15)23(22-10)11(2)12-3-4-13(18)14(19)8-12/h3-9,11H,1-2H3
InChIKeyZHVSVALPRNIUQN-UHFFFAOYSA-N
XLogP4.12
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate (CID 21314311) is [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate is Cc1cc(OC(=O)c2cnccn2)n(C(C)c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate?
The InChIKey is ZHVSVALPRNIUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2/c1-10-7-16(25-17(24)15-9-20-5-6-21-15)23(22-10)11(2)12-3-4-13(18)14(19)8-12/h3-9,11H,1-2H3.
What are the key properties of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate?
[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate has a molecular weight of 377.23 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate is sourced from PubChem (CID 21314311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).