N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide

C25H21BrN6O — CID 19518679

IUPACN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3cccc(Cn4cc(Br)cn4)c3)c3ccccc3n2)cn1
InChIInChI=1S/C25H21BrN6O/c1-2-31-15-18(12-27-31)24-11-22(21-8-3-4-9-23(21)30-24)25(33)29-20-7-5-6-17(10-20)14-32-16-19(26)13-28-32/h3-13,15-16H,2,14H2,1H3,(H,29,33)
InChIKeyMRMASPPGKZUOBD-UHFFFAOYSA-N
MW501.39 g/mol
LogP5.38
Rot. Bonds6

About N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide

N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19518679) has the molecular formula C25H21BrN6O and a molecular weight of 501.39 g/mol. Its IUPAC name is N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19518679
Molecular FormulaC25H21BrN6O
Molecular Weight501.39 g/mol
Exact Mass500.10
IUPAC NameN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3cccc(Cn4cc(Br)cn4)c3)c3ccccc3n2)cn1
InChIInChI=1S/C25H21BrN6O/c1-2-31-15-18(12-27-31)24-11-22(21-8-3-4-9-23(21)30-24)25(33)29-20-7-5-6-17(10-20)14-32-16-19(26)13-28-32/h3-13,15-16H,2,14H2,1H3,(H,29,33)
InChIKeyMRMASPPGKZUOBD-UHFFFAOYSA-N
XLogP5.38
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.39
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-ethylpyrazol-4-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 19518695
2-(1-ethylpyrazol-4-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19518726
2-(1-ethylpyrazol-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]quinoline-4-carboxamide
CID 19518645
2-(1-ethylpyrazol-4-yl)quinoline-4-carbohydrazide
CID 7017788
N-ethyl-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518786
2-(1-ethylpyrazol-4-yl)-N-(2-hydroxyphenyl)quinoline-4-carboxamide
CID 19518526
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518535
N-(1,5-dimethylpyrazol-4-yl)-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518625
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518757
2-(1-ethylpyrazol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]quinoline-4-carboxamide
CID 19518582
N,N-dimethyl-2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 39776190
2-(1-ethylpyrazol-4-yl)-N-(1-phenylpropyl)quinoline-4-carboxamide
CID 19518623

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19518679) is N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)Nc3cccc(Cn4cc(Br)cn4)c3)c3ccccc3n2)cn1.
What is the InChIKey of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is MRMASPPGKZUOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN6O/c1-2-31-15-18(12-27-31)24-11-22(21-8-3-4-9-23(21)30-24)25(33)29-20-7-5-6-17(10-20)14-32-16-19(26)13-28-32/h3-13,15-16H,2,14H2,1H3,(H,29,33).
What are the key properties of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 501.39 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19518679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).