N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide

C27H26N6O — CID 19512626

IUPACN-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1ccccc1Cn1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)nc3ccccc23)n1
InChIInChI=1S/C27H26N6O/c1-17-9-5-6-10-20(17)16-33-14-13-25(31-33)29-27(34)22-15-24(26-18(2)30-32(4)19(26)3)28-23-12-8-7-11-21(22)23/h5-15H,16H2,1-4H3,(H,29,31,34)
InChIKeyXHLFVXGBZCSOSL-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.06
Rot. Bonds5

About N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide

N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19512626) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19512626
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC NameN-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1ccccc1Cn1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)nc3ccccc23)n1
InChIInChI=1S/C27H26N6O/c1-17-9-5-6-10-20(17)16-33-14-13-25(31-33)29-27(34)22-15-24(26-18(2)30-32(4)19(26)3)28-23-12-8-7-11-21(22)23/h5-15H,16H2,1-4H3,(H,29,31,34)
InChIKeyXHLFVXGBZCSOSL-UHFFFAOYSA-N
XLogP5.06
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512622
N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512791
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512795
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512796
N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512882
N-(5-bromo-2-pyridinyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512629
2,4-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284921
ethyl 1-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]pyrazole-4-carboxylate
CID 19512858
N-[3-(morpholin-4-ylmethyl)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512734
4-bromo-1,3-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide
CID 19480334
N-cycloheptyl-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512639
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512896

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19512626) is N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide is Cc1ccccc1Cn1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)nc3ccccc23)n1.
What is the InChIKey of N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is XHLFVXGBZCSOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-17-9-5-6-10-20(17)16-33-14-13-25(31-33)29-27(34)22-15-24(26-18(2)30-32(4)19(26)3)28-23-12-8-7-11-21(22)23/h5-15H,16H2,1-4H3,(H,29,31,34).
What are the key properties of N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 450.55 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19512626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).