ethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate

C18H19ClN2O3 — CID 70687362

IUPACethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(-c2cccc(Cl)c2)c1C#CC(C)(C)O
InChIInChI=1S/C18H19ClN2O3/c1-5-24-17(22)15-14(9-10-18(2,3)23)16(21(4)20-15)12-7-6-8-13(19)11-12/h6-8,11,23H,5H2,1-4H3
InChIKeyNOVVNPHBHAOMBW-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.04
Rot. Bonds3

About ethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate

ethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate (PubChem CID 70687362) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is ethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate
PubChem CID70687362
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Nameethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(-c2cccc(Cl)c2)c1C#CC(C)(C)O
InChIInChI=1S/C18H19ClN2O3/c1-5-24-17(22)15-14(9-10-18(2,3)23)16(21(4)20-15)12-7-6-8-13(19)11-12/h6-8,11,23H,5H2,1-4H3
InChIKeyNOVVNPHBHAOMBW-UHFFFAOYSA-N
XLogP3.04
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate (CID 70687362) is ethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C)c(-c2cccc(Cl)c2)c1C#CC(C)(C)O.
What is the InChIKey of ethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate?
The InChIKey is NOVVNPHBHAOMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-5-24-17(22)15-14(9-10-18(2,3)23)16(21(4)20-15)12-7-6-8-13(19)11-12/h6-8,11,23H,5H2,1-4H3.
What are the key properties of ethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate?
ethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate has a molecular weight of 346.81 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chlorophenyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 70687362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).