N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide

C28H27BrN6O — CID 19512746

IUPACN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1nn(Cc2cccc(NC(=O)c3cc(-c4c(C)nn(C)c4C)nc4ccccc34)c2)c(C)c1Br
InChIInChI=1S/C28H27BrN6O/c1-16-26(18(3)34(5)32-16)25-14-23(22-11-6-7-12-24(22)31-25)28(36)30-21-10-8-9-20(13-21)15-35-19(4)27(29)17(2)33-35/h6-14H,15H2,1-5H3,(H,30,36)
InChIKeyIDBCNQTUWNGZIK-UHFFFAOYSA-N
MW543.47 g/mol
LogP6.13
Rot. Bonds5

About N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19512746) has the molecular formula C28H27BrN6O and a molecular weight of 543.47 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19512746
Molecular FormulaC28H27BrN6O
Molecular Weight543.47 g/mol
Exact Mass542.14
IUPAC NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1nn(Cc2cccc(NC(=O)c3cc(-c4c(C)nn(C)c4C)nc4ccccc34)c2)c(C)c1Br
InChIInChI=1S/C28H27BrN6O/c1-16-26(18(3)34(5)32-16)25-14-23(22-11-6-7-12-24(22)31-25)28(36)30-21-10-8-9-20(13-21)15-35-19(4)27(29)17(2)33-35/h6-14H,15H2,1-5H3,(H,30,36)
InChIKeyIDBCNQTUWNGZIK-UHFFFAOYSA-N
XLogP6.13
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(morpholin-4-ylmethyl)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512734
N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512791
N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512882
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512796
N-(5-bromo-2-pyridinyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512629
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512652
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512622
ethyl 1-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]pyrazole-4-carboxylate
CID 19512858
N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512626
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512896
4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 19585650
N-cycloheptyl-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512639

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19512746) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide is Cc1nn(Cc2cccc(NC(=O)c3cc(-c4c(C)nn(C)c4C)nc4ccccc34)c2)c(C)c1Br.
What is the InChIKey of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is IDBCNQTUWNGZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN6O/c1-16-26(18(3)34(5)32-16)25-14-23(22-11-6-7-12-24(22)31-25)28(36)30-21-10-8-9-20(13-21)15-35-19(4)27(29)17(2)33-35/h6-14H,15H2,1-5H3,(H,30,36).
What are the key properties of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 543.47 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19512746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).