2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide

C25H22N6O2 — CID 118171849

IUPAC2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ccc(CC#N)cc2)c(C)c1NC(=O)c1cc(C(N)=O)c2ccccc2n1
InChIInChI=1S/C25H22N6O2/c1-15-23(16(2)31(30-15)14-18-9-7-17(8-10-18)11-12-26)29-25(33)22-13-20(24(27)32)19-5-3-4-6-21(19)28-22/h3-10,13H,11,14H2,1-2H3,(H2,27,32)(H,29,33)
InChIKeyIPPYEPCFIUAJPL-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.51
Rot. Bonds6

About 2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide

2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118171849) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118171849
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ccc(CC#N)cc2)c(C)c1NC(=O)c1cc(C(N)=O)c2ccccc2n1
InChIInChI=1S/C25H22N6O2/c1-15-23(16(2)31(30-15)14-18-9-7-17(8-10-18)11-12-26)29-25(33)22-13-20(24(27)32)19-5-3-4-6-21(19)28-22/h3-10,13H,11,14H2,1-2H3,(H2,27,32)(H,29,33)
InChIKeyIPPYEPCFIUAJPL-UHFFFAOYSA-N
XLogP3.51
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118171849) is 2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1nn(Cc2ccc(CC#N)cc2)c(C)c1NC(=O)c1cc(C(N)=O)c2ccccc2n1.
What is the InChIKey of 2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is IPPYEPCFIUAJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-15-23(16(2)31(30-15)14-18-9-7-17(8-10-18)11-12-26)29-25(33)22-13-20(24(27)32)19-5-3-4-6-21(19)28-22/h3-10,13H,11,14H2,1-2H3,(H2,27,32)(H,29,33).
What are the key properties of 2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 438.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).