ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate

C23H19FN4O3 — CID 71565740

IUPACethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)c1
InChIInChI=1S/C23H19FN4O3/c1-2-31-23(30)16-11-26-28(13-16)12-14-3-8-18-19(15-4-6-17(24)7-5-15)10-21(22(25)29)27-20(18)9-14/h3-11,13H,2,12H2,1H3,(H2,25,29)
InChIKeyZQNCASGEJFSEKA-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.56
Rot. Bonds6

About ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate

ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate (PubChem CID 71565740) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate
PubChem CID71565740
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Nameethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)c1
InChIInChI=1S/C23H19FN4O3/c1-2-31-23(30)16-11-26-28(13-16)12-14-3-8-18-19(15-4-6-17(24)7-5-15)10-21(22(25)29)27-20(18)9-14/h3-11,13H,2,12H2,1H3,(H2,25,29)
InChIKeyZQNCASGEJFSEKA-UHFFFAOYSA-N
XLogP3.56
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate (CID 71565740) is ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)c1.
What is the InChIKey of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is ZQNCASGEJFSEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-2-31-23(30)16-11-26-28(13-16)12-14-3-8-18-19(15-4-6-17(24)7-5-15)10-21(22(25)29)27-20(18)9-14/h3-11,13H,2,12H2,1H3,(H2,25,29).
What are the key properties of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 71565740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).