2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide

C25H22N6O3 — CID 118172475

IUPAC2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(CCOc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(C(N)=O)c2ccccc2n1
InChIInChI=1S/C25H22N6O3/c1-15-23(16(2)31(30-15)11-12-34-18-9-7-17(14-26)8-10-18)29-25(33)22-13-20(24(27)32)19-5-3-4-6-21(19)28-22/h3-10,13H,11-12H2,1-2H3,(H2,27,32)(H,29,33)
InChIKeyMRLBQMGLIGCIBI-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.35
Rot. Bonds7

About 2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide

2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118172475) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118172475
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(CCOc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(C(N)=O)c2ccccc2n1
InChIInChI=1S/C25H22N6O3/c1-15-23(16(2)31(30-15)11-12-34-18-9-7-17(14-26)8-10-18)29-25(33)22-13-20(24(27)32)19-5-3-4-6-21(19)28-22/h3-10,13H,11-12H2,1-2H3,(H2,27,32)(H,29,33)
InChIKeyMRLBQMGLIGCIBI-UHFFFAOYSA-N
XLogP3.35
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191390
2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171849
2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118678446
2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171356
4-N-[1-[3-(4-methoxyphenyl)propyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191382
2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 118171425
2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171660
2-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172437
2-N-[3,5-dimethyl-1-[(3-methylsulfonylphenyl)methyl]pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172240
2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171875
2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171690
4-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191373

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118172475) is 2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1nn(CCOc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(C(N)=O)c2ccccc2n1.
What is the InChIKey of 2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is MRLBQMGLIGCIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-15-23(16(2)31(30-15)11-12-34-18-9-7-17(14-26)8-10-18)29-25(33)22-13-20(24(27)32)19-5-3-4-6-21(19)28-22/h3-10,13H,11-12H2,1-2H3,(H2,27,32)(H,29,33).
What are the key properties of 2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 454.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118172475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).