1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide

C23H18BrFN4O2 — CID 55692826

IUPAC1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2Oc2cccc(F)c2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C23H18BrFN4O2/c1-15-21(14-28-29(15)19-9-7-17(24)8-10-19)22(30)27-13-16-4-3-11-26-23(16)31-20-6-2-5-18(25)12-20/h2-12,14H,13H2,1H3,(H,27,30)
InChIKeyYQLJSUZZKFEISP-UHFFFAOYSA-N
MW481.33 g/mol
LogP5.20
Rot. Bonds6

About 1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide

1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide (PubChem CID 55692826) has the molecular formula C23H18BrFN4O2 and a molecular weight of 481.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide
PubChem CID55692826
Molecular FormulaC23H18BrFN4O2
Molecular Weight481.33 g/mol
Exact Mass480.06
IUPAC Name1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2Oc2cccc(F)c2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C23H18BrFN4O2/c1-15-21(14-28-29(15)19-9-7-17(24)8-10-19)22(30)27-13-16-4-3-11-26-23(16)31-20-6-2-5-18(25)12-20/h2-12,14H,13H2,1H3,(H,27,30)
InChIKeyYQLJSUZZKFEISP-UHFFFAOYSA-N
XLogP5.20
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.33
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide (CID 55692826) is 1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)NCc2cccnc2Oc2cccc(F)c2)cnn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is YQLJSUZZKFEISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN4O2/c1-15-21(14-28-29(15)19-9-7-17(24)8-10-19)22(30)27-13-16-4-3-11-26-23(16)31-20-6-2-5-18(25)12-20/h2-12,14H,13H2,1H3,(H,27,30).
What are the key properties of 1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide?
1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 481.33 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55692826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).