ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate

C18H20ClF3N2O4 — CID 146279397

IUPACethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(OCCC(F)(F)F)cc2OC)c1Cl
InChIInChI=1S/C18H20ClF3N2O4/c1-4-24-16(14(19)15(23-24)17(25)27-5-2)12-7-6-11(10-13(12)26-3)28-9-8-18(20,21)22/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyHYLZJCGHKPGKOJ-UHFFFAOYSA-N
MW420.82 g/mol
LogP4.74
Rot. Bonds8

About ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate

ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate (PubChem CID 146279397) has the molecular formula C18H20ClF3N2O4 and a molecular weight of 420.82 g/mol. Its IUPAC name is ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate
PubChem CID146279397
Molecular FormulaC18H20ClF3N2O4
Molecular Weight420.82 g/mol
Exact Mass420.11
IUPAC Nameethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(OCCC(F)(F)F)cc2OC)c1Cl
InChIInChI=1S/C18H20ClF3N2O4/c1-4-24-16(14(19)15(23-24)17(25)27-5-2)12-7-6-11(10-13(12)26-3)28-9-8-18(20,21)22/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyHYLZJCGHKPGKOJ-UHFFFAOYSA-N
XLogP4.74
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.82
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate (CID 146279397) is ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(CC)c(-c2ccc(OCCC(F)(F)F)cc2OC)c1Cl.
What is the InChIKey of ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate?
The InChIKey is HYLZJCGHKPGKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N2O4/c1-4-24-16(14(19)15(23-24)17(25)27-5-2)12-7-6-11(10-13(12)26-3)28-9-8-18(20,21)22/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate?
ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate has a molecular weight of 420.82 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 146279397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).