ethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate

C16H20Cl2N2O3 — CID 14839835

IUPACethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(OC)(C(C)C)C1
InChIInChI=1S/C16H20Cl2N2O3/c1-5-23-15(21)13-9-16(22-4,10(2)3)20(19-13)14-7-6-11(17)8-12(14)18/h6-8,10H,5,9H2,1-4H3
InChIKeyDOETWGPERFQJPQ-UHFFFAOYSA-N
MW359.25 g/mol
LogP4.12
Rot. Bonds5

About ethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate

ethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate (PubChem CID 14839835) has the molecular formula C16H20Cl2N2O3 and a molecular weight of 359.25 g/mol. Its IUPAC name is ethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate
PubChem CID14839835
Molecular FormulaC16H20Cl2N2O3
Molecular Weight359.25 g/mol
Exact Mass358.09
IUPAC Nameethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(OC)(C(C)C)C1
InChIInChI=1S/C16H20Cl2N2O3/c1-5-23-15(21)13-9-16(22-4,10(2)3)20(19-13)14-7-6-11(17)8-12(14)18/h6-8,10H,5,9H2,1-4H3
InChIKeyDOETWGPERFQJPQ-UHFFFAOYSA-N
XLogP4.12
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate (CID 14839835) is ethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(OC)(C(C)C)C1.
What is the InChIKey of ethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate?
The InChIKey is DOETWGPERFQJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3/c1-5-23-15(21)13-9-16(22-4,10(2)3)20(19-13)14-7-6-11(17)8-12(14)18/h6-8,10H,5,9H2,1-4H3.
What are the key properties of ethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate?
ethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate has a molecular weight of 359.25 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 14839835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).