N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide

C26H21Cl3N6O — CID 19512243

IUPACN-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1ncc(-c2cc(C(=O)Nc3nn(Cc4c(Cl)cccc4Cl)cc3Cl)c3ccccc3n2)c1C
InChIInChI=1S/C26H21Cl3N6O/c1-3-35-15(2)18(12-30-35)24-11-17(16-7-4-5-10-23(16)31-24)26(36)32-25-22(29)14-34(33-25)13-19-20(27)8-6-9-21(19)28/h4-12,14H,3,13H2,1-2H3,(H,32,33,36)
InChIKeyHVQLCMKUXBJGJK-UHFFFAOYSA-N
MW539.85 g/mol
LogP6.88
Rot. Bonds6

About N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide

N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19512243) has the molecular formula C26H21Cl3N6O and a molecular weight of 539.85 g/mol. Its IUPAC name is N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19512243
Molecular FormulaC26H21Cl3N6O
Molecular Weight539.85 g/mol
Exact Mass538.08
IUPAC NameN-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1ncc(-c2cc(C(=O)Nc3nn(Cc4c(Cl)cccc4Cl)cc3Cl)c3ccccc3n2)c1C
InChIInChI=1S/C26H21Cl3N6O/c1-3-35-15(2)18(12-30-35)24-11-17(16-7-4-5-10-23(16)31-24)26(36)32-25-22(29)14-34(33-25)13-19-20(27)8-6-9-21(19)28/h4-12,14H,3,13H2,1-2H3,(H,32,33,36)
InChIKeyHVQLCMKUXBJGJK-UHFFFAOYSA-N
XLogP6.88
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.85
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512548
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512471
N-(2,6-dimethylphenyl)-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512043
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512202
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518757
2-(1-ethyl-5-methylpyrazol-4-yl)-N-(3-hydroxyphenyl)quinoline-4-carboxamide
CID 19512303
N-(2,3-dimethylphenyl)-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512000
2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 19512139
2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methylpropyl)quinoline-4-carboxamide
CID 19512079
methyl 1-ethyl-4-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]pyrazole-3-carboxylate
CID 19512247
2-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 19512084
2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19512192

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide (CID 19512243) is N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide is CCn1ncc(-c2cc(C(=O)Nc3nn(Cc4c(Cl)cccc4Cl)cc3Cl)c3ccccc3n2)c1C.
What is the InChIKey of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is HVQLCMKUXBJGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl3N6O/c1-3-35-15(2)18(12-30-35)24-11-17(16-7-4-5-10-23(16)31-24)26(36)32-25-22(29)14-34(33-25)13-19-20(27)8-6-9-21(19)28/h4-12,14H,3,13H2,1-2H3,(H,32,33,36).
What are the key properties of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide?
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 539.85 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19512243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).