N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide

C22H23BrN6O — CID 19518821

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2cc(-c3cn(C)nc3C)nc3ccccc23)n1
InChIInChI=1S/C22H23BrN6O/c1-5-29-12-18(23)21(26-29)13-27(3)22(30)16-10-20(17-11-28(4)25-14(17)2)24-19-9-7-6-8-15(16)19/h6-12H,5,13H2,1-4H3
InChIKeyXCBJCQPNTWWVSR-UHFFFAOYSA-N
MW467.37 g/mol
LogP4.19
Rot. Bonds5

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide (PubChem CID 19518821) has the molecular formula C22H23BrN6O and a molecular weight of 467.37 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
PubChem CID19518821
Molecular FormulaC22H23BrN6O
Molecular Weight467.37 g/mol
Exact Mass466.11
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2cc(-c3cn(C)nc3C)nc3ccccc23)n1
InChIInChI=1S/C22H23BrN6O/c1-5-29-12-18(23)21(26-29)13-27(3)22(30)16-10-20(17-11-28(4)25-14(17)2)24-19-9-7-6-8-15(16)19/h6-12H,5,13H2,1-4H3
InChIKeyXCBJCQPNTWWVSR-UHFFFAOYSA-N
XLogP4.19
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
CID 19583231
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
CID 17023573
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511608
3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498314
2-(1,3-dimethylpyrazol-4-yl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 19511939
2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide
CID 92626939
[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19518889
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-methoxy-N-methylbenzamide
CID 19451851
ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate
CID 19511921
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19441110
3-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19451986
N-(4-acetamidophenyl)-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511719

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide (CID 19518821) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide is CCn1cc(Br)c(CN(C)C(=O)c2cc(-c3cn(C)nc3C)nc3ccccc23)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide?
The InChIKey is XCBJCQPNTWWVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O/c1-5-29-12-18(23)21(26-29)13-27(3)22(30)16-10-20(17-11-28(4)25-14(17)2)24-19-9-7-6-8-15(16)19/h6-12H,5,13H2,1-4H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide has a molecular weight of 467.37 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 19518821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).