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

C25H22N6O3 — CID 118191390

IUPAC4-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)nc2ccccc12
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)20-13-22(24(27)32)28-21-6-4-3-5-19(20)21/h3-10,13H,11-12H2,1-2H3,(H2,27,32)(H,29,33)
InChIKeyMLPMAOCFKCLCPX-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.35
Rot. Bonds7

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

4-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118191390) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118191390
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name4-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)nc2ccccc12
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)20-13-22(24(27)32)28-21-6-4-3-5-19(20)21/h3-10,13H,11-12H2,1-2H3,(H2,27,32)(H,29,33)
InChIKeyMLPMAOCFKCLCPX-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

2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172475
4-N-[1-[3-(4-methoxyphenyl)propyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191382
4-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191373
4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 123968266
2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 118171425
4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770531
4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172657
2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171849
4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770577
2-methoxy-N-[1-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 118171866
4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide
CID 118191156
2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118678446

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118191390) is 4-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 4-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)nc2ccccc12.
What is the InChIKey of 4-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is MLPMAOCFKCLCPX-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)20-13-22(24(27)32)28-21-6-4-3-5-19(20)21/h3-10,13H,11-12H2,1-2H3,(H2,27,32)(H,29,33).
What are the key properties of 4-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
4-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 4-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118191390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).