ethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate

C23H19ClN4O4 — CID 164620988

IUPACethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(OC)cc23)c1N
InChIInChI=1S/C23H19ClN4O4/c1-3-32-23(30)18-12-26-28(21(18)25)22(29)17-11-20(13-4-6-14(24)7-5-13)27-19-9-8-15(31-2)10-16(17)19/h4-12H,3,25H2,1-2H3
InChIKeyNNOGPQHEKLDSBU-UHFFFAOYSA-N
MW450.88 g/mol
LogP4.21
Rot. Bonds5

About ethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate (PubChem CID 164620988) has the molecular formula C23H19ClN4O4 and a molecular weight of 450.88 g/mol. Its IUPAC name is ethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate
PubChem CID164620988
Molecular FormulaC23H19ClN4O4
Molecular Weight450.88 g/mol
Exact Mass450.11
IUPAC Nameethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(OC)cc23)c1N
InChIInChI=1S/C23H19ClN4O4/c1-3-32-23(30)18-12-26-28(21(18)25)22(29)17-11-20(13-4-6-14(24)7-5-13)27-19-9-8-15(31-2)10-16(17)19/h4-12H,3,25H2,1-2H3
InChIKeyNNOGPQHEKLDSBU-UHFFFAOYSA-N
XLogP4.21
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate (CID 164620988) is ethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(OC)cc23)c1N.
What is the InChIKey of ethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate?
The InChIKey is NNOGPQHEKLDSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4/c1-3-32-23(30)18-12-26-28(21(18)25)22(29)17-11-20(13-4-6-14(24)7-5-13)27-19-9-8-15(31-2)10-16(17)19/h4-12H,3,25H2,1-2H3.
What are the key properties of ethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate has a molecular weight of 450.88 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[2-(4-chlorophenyl)-6-methoxyquinoline-4-carbonyl]pyrazole-4-carboxylate is sourced from PubChem (CID 164620988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).