ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate

C19H17Cl2FN4O3 — CID 11697875

IUPACethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)c1
InChIInChI=1S/C19H17Cl2FN4O3/c1-3-28-19(27)11-7-25-26(9-11)12-6-15(18(23)24-8-12)29-10(2)16-13(20)4-5-14(22)17(16)21/h4-10H,3H2,1-2H3,(H2,23,24)
InChIKeyGBNFSGFCWLPZRN-UHFFFAOYSA-N
MW439.27 g/mol
LogP4.61
Rot. Bonds6

About ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate

ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate (PubChem CID 11697875) has the molecular formula C19H17Cl2FN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate
PubChem CID11697875
Molecular FormulaC19H17Cl2FN4O3
Molecular Weight439.27 g/mol
Exact Mass438.07
IUPAC Nameethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)c1
InChIInChI=1S/C19H17Cl2FN4O3/c1-3-28-19(27)11-7-25-26(9-11)12-6-15(18(23)24-8-12)29-10(2)16-13(20)4-5-14(22)17(16)21/h4-10H,3H2,1-2H3,(H2,23,24)
InChIKeyGBNFSGFCWLPZRN-UHFFFAOYSA-N
XLogP4.61
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate (CID 11697875) is ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)c1.
What is the InChIKey of ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is GBNFSGFCWLPZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O3/c1-3-28-19(27)11-7-25-26(9-11)12-6-15(18(23)24-8-12)29-10(2)16-13(20)4-5-14(22)17(16)21/h4-10H,3H2,1-2H3,(H2,23,24).
What are the key properties of ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate?
ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 439.27 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 11697875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).