ethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate

C17H22Cl2N2O3 — CID 14839833

IUPACethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(OC)(C(C)(C)C)C1
InChIInChI=1S/C17H22Cl2N2O3/c1-6-24-15(22)13-10-17(23-5,16(2,3)4)21(20-13)14-8-7-11(18)9-12(14)19/h7-9H,6,10H2,1-5H3
InChIKeyUNNJFZDRBNIMKO-UHFFFAOYSA-N
MW373.28 g/mol
LogP4.51
Rot. Bonds4

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

ethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate (PubChem CID 14839833) has the molecular formula C17H22Cl2N2O3 and a molecular weight of 373.28 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate
PubChem CID14839833
Molecular FormulaC17H22Cl2N2O3
Molecular Weight373.28 g/mol
Exact Mass372.10
IUPAC Nameethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(OC)(C(C)(C)C)C1
InChIInChI=1S/C17H22Cl2N2O3/c1-6-24-15(22)13-10-17(23-5,16(2,3)4)21(20-13)14-8-7-11(18)9-12(14)19/h7-9H,6,10H2,1-5H3
InChIKeyUNNJFZDRBNIMKO-UHFFFAOYSA-N
XLogP4.51
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate (CID 14839833) is ethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(OC)(C(C)(C)C)C1.
What is the InChIKey of ethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate?
The InChIKey is UNNJFZDRBNIMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O3/c1-6-24-15(22)13-10-17(23-5,16(2,3)4)21(20-13)14-8-7-11(18)9-12(14)19/h7-9H,6,10H2,1-5H3.
What are the key properties of ethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate?
ethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate has a molecular weight of 373.28 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 14839833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).