N-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide

C21H21ClN6O — CID 19511922

IUPACN-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1nn(C)cc1-c1cc(C(=O)NCCCn2cc(Cl)cn2)c2ccccc2n1
InChIInChI=1S/C21H21ClN6O/c1-14-18(13-27(2)26-14)20-10-17(16-6-3-4-7-19(16)25-20)21(29)23-8-5-9-28-12-15(22)11-24-28/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,23,29)
InChIKeyUJXBALBGRYGSCF-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.61
Rot. Bonds6

About N-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide

N-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19511922) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is N-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19511922
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC NameN-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1nn(C)cc1-c1cc(C(=O)NCCCn2cc(Cl)cn2)c2ccccc2n1
InChIInChI=1S/C21H21ClN6O/c1-14-18(13-27(2)26-14)20-10-17(16-6-3-4-7-19(16)25-20)21(29)23-8-5-9-28-12-15(22)11-24-28/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,23,29)
InChIKeyUJXBALBGRYGSCF-UHFFFAOYSA-N
XLogP3.61
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512202
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511608
N-(2,6-dichlorophenyl)-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511727
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512474
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 19511666
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518387
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511884
N-(4-acetamidophenyl)-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511719
2-(1,5-dimethylpyrazol-4-yl)-N-(3-pyrazol-1-ylpropyl)quinoline-4-carboxamide
CID 19512593
2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 5201132
ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate
CID 19511921
2-(1,3-dimethylpyrazol-4-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinoline-4-carboxamide
CID 19511932

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19511922) is N-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide is Cc1nn(C)cc1-c1cc(C(=O)NCCCn2cc(Cl)cn2)c2ccccc2n1.
What is the InChIKey of N-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is UJXBALBGRYGSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-14-18(13-27(2)26-14)20-10-17(16-6-3-4-7-19(16)25-20)21(29)23-8-5-9-28-12-15(22)11-24-28/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,23,29).
What are the key properties of N-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19511922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).