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

C22H17FN4O3 — CID 71565805

IUPACmethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)c1
InChIInChI=1S/C22H17FN4O3/c1-30-22(29)15-10-25-27(12-15)11-13-2-7-17-18(14-3-5-16(23)6-4-14)9-20(21(24)28)26-19(17)8-13/h2-10,12H,11H2,1H3,(H2,24,28)
InChIKeyBEAZQDPVQZFXKN-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.17
Rot. Bonds5

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

methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate (PubChem CID 71565805) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate
PubChem CID71565805
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Namemethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)c1
InChIInChI=1S/C22H17FN4O3/c1-30-22(29)15-10-25-27(12-15)11-13-2-7-17-18(14-3-5-16(23)6-4-14)9-20(21(24)28)26-19(17)8-13/h2-10,12H,11H2,1H3,(H2,24,28)
InChIKeyBEAZQDPVQZFXKN-UHFFFAOYSA-N
XLogP3.17
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate (CID 71565805) is methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate is COC(=O)c1cnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)c1.
What is the InChIKey of methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is BEAZQDPVQZFXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c1-30-22(29)15-10-25-27(12-15)11-13-2-7-17-18(14-3-5-16(23)6-4-14)9-20(21(24)28)26-19(17)8-13/h2-10,12H,11H2,1H3,(H2,24,28).
What are the key properties of methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate?
methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 404.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 71565805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).