N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide

C25H20ClFN6O — CID 19518757

IUPACN-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3nn(Cc4ccc(F)cc4)cc3Cl)c3ccccc3n2)cn1
InChIInChI=1S/C25H20ClFN6O/c1-2-32-14-17(12-28-32)23-11-20(19-5-3-4-6-22(19)29-23)25(34)30-24-21(26)15-33(31-24)13-16-7-9-18(27)10-8-16/h3-12,14-15H,2,13H2,1H3,(H,30,31,34)
InChIKeyHGRROAGRBVBXKQ-UHFFFAOYSA-N
MW474.93 g/mol
LogP5.41
Rot. Bonds6

About N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide

N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19518757) has the molecular formula C25H20ClFN6O and a molecular weight of 474.93 g/mol. Its IUPAC name is N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19518757
Molecular FormulaC25H20ClFN6O
Molecular Weight474.93 g/mol
Exact Mass474.14
IUPAC NameN-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3nn(Cc4ccc(F)cc4)cc3Cl)c3ccccc3n2)cn1
InChIInChI=1S/C25H20ClFN6O/c1-2-32-14-17(12-28-32)23-11-20(19-5-3-4-6-22(19)29-23)25(34)30-24-21(26)15-33(31-24)13-16-7-9-18(27)10-8-16/h3-12,14-15H,2,13H2,1H3,(H,30,31,34)
InChIKeyHGRROAGRBVBXKQ-UHFFFAOYSA-N
XLogP5.41
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.93
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518535
2-(1-ethylpyrazol-4-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19518726
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512471
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518408
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
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512243
2-(1-ethylpyrazol-4-yl)-N-(2-hydroxyphenyl)quinoline-4-carboxamide
CID 19518526
2-(1-ethylpyrazol-4-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 19518695
2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19512192
N-(1,5-dimethylpyrazol-4-yl)-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518625

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19518757) is N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)Nc3nn(Cc4ccc(F)cc4)cc3Cl)c3ccccc3n2)cn1.
What is the InChIKey of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is HGRROAGRBVBXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O/c1-2-32-14-17(12-28-32)23-11-20(19-5-3-4-6-22(19)29-23)25(34)30-24-21(26)15-33(31-24)13-16-7-9-18(27)10-8-16/h3-12,14-15H,2,13H2,1H3,(H,30,31,34).
What are the key properties of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 474.93 g/mol, XLogP of 5.41, 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-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19518757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).