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

C17H22Cl2N2O3 — CID 67915167

IUPACethyl 2-(2,4-dichlorophenyl)-3-ethoxy-3-propan-2-yl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)C1=CC(OCC)(C(C)C)N(c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C17H22Cl2N2O3/c1-5-23-16(22)14-10-17(11(3)4,24-6-2)21(20-14)15-8-7-12(18)9-13(15)19/h7-11,20H,5-6H2,1-4H3
InChIKeyDIMWIDWBROHEMP-UHFFFAOYSA-N
MW373.28 g/mol
LogP4.15
Rot. Bonds6

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

ethyl 2-(2,4-dichlorophenyl)-3-ethoxy-3-propan-2-yl-1H-pyrazole-5-carboxylate (PubChem CID 67915167) has the molecular formula C17H22Cl2N2O3 and a molecular weight of 373.28 g/mol. Its IUPAC name is ethyl 2-(2,4-dichlorophenyl)-3-ethoxy-3-propan-2-yl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,4-dichlorophenyl)-3-ethoxy-3-propan-2-yl-1H-pyrazole-5-carboxylate
PubChem CID67915167
Molecular FormulaC17H22Cl2N2O3
Molecular Weight373.28 g/mol
Exact Mass372.10
IUPAC Nameethyl 2-(2,4-dichlorophenyl)-3-ethoxy-3-propan-2-yl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)C1=CC(OCC)(C(C)C)N(c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C17H22Cl2N2O3/c1-5-23-16(22)14-10-17(11(3)4,24-6-2)21(20-14)15-8-7-12(18)9-13(15)19/h7-11,20H,5-6H2,1-4H3
InChIKeyDIMWIDWBROHEMP-UHFFFAOYSA-N
XLogP4.15
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dichlorophenyl)-3-ethoxy-3-propan-2-yl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(2,4-dichlorophenyl)-3-ethoxy-3-propan-2-yl-1H-pyrazole-5-carboxylate (CID 67915167) is ethyl 2-(2,4-dichlorophenyl)-3-ethoxy-3-propan-2-yl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2,4-dichlorophenyl)-3-ethoxy-3-propan-2-yl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2,4-dichlorophenyl)-3-ethoxy-3-propan-2-yl-1H-pyrazole-5-carboxylate is CCOC(=O)C1=CC(OCC)(C(C)C)N(c2ccc(Cl)cc2Cl)N1.
What is the InChIKey of ethyl 2-(2,4-dichlorophenyl)-3-ethoxy-3-propan-2-yl-1H-pyrazole-5-carboxylate?
The InChIKey is DIMWIDWBROHEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O3/c1-5-23-16(22)14-10-17(11(3)4,24-6-2)21(20-14)15-8-7-12(18)9-13(15)19/h7-11,20H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(2,4-dichlorophenyl)-3-ethoxy-3-propan-2-yl-1H-pyrazole-5-carboxylate?
ethyl 2-(2,4-dichlorophenyl)-3-ethoxy-3-propan-2-yl-1H-pyrazole-5-carboxylate has a molecular weight of 373.28 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dichlorophenyl)-3-ethoxy-3-propan-2-yl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 67915167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).