3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide

C26H24N6O2 — CID 118170957

IUPAC3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCCc1nn(Cc2ccc(C#N)cc2)c(CC)c1-c1c(C(N)=O)nc2ccccc2c1C(N)=O
InChIInChI=1S/C26H24N6O2/c1-3-18-22(20(4-2)32(31-18)14-16-11-9-15(13-27)10-12-16)23-21(25(28)33)17-7-5-6-8-19(17)30-24(23)26(29)34/h5-12H,3-4,14H2,1-2H3,(H2,28,33)(H2,29,34)
InChIKeyVIWKSUBOTDXTGC-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.34
Rot. Bonds7

About 3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide

3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118170957) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118170957
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCCc1nn(Cc2ccc(C#N)cc2)c(CC)c1-c1c(C(N)=O)nc2ccccc2c1C(N)=O
InChIInChI=1S/C26H24N6O2/c1-3-18-22(20(4-2)32(31-18)14-16-11-9-15(13-27)10-12-16)23-21(25(28)33)17-7-5-6-8-19(17)30-24(23)26(29)34/h5-12H,3-4,14H2,1-2H3,(H2,28,33)(H2,29,34)
InChIKeyVIWKSUBOTDXTGC-UHFFFAOYSA-N
XLogP3.34
TPSA140.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118170957) is 3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is CCc1nn(Cc2ccc(C#N)cc2)c(CC)c1-c1c(C(N)=O)nc2ccccc2c1C(N)=O.
What is the InChIKey of 3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is VIWKSUBOTDXTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-3-18-22(20(4-2)32(31-18)14-16-11-9-15(13-27)10-12-16)23-21(25(28)33)17-7-5-6-8-19(17)30-24(23)26(29)34/h5-12H,3-4,14H2,1-2H3,(H2,28,33)(H2,29,34).
What are the key properties of 3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 452.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118170957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).