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

C25H21ClN6O — CID 19518535

IUPACN-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)c3ccccc3n2)cn1
InChIInChI=1S/C25H21ClN6O/c1-2-31-16-18(14-27-31)23-13-21(20-5-3-4-6-22(20)28-23)25(33)29-24-11-12-32(30-24)15-17-7-9-19(26)10-8-17/h3-14,16H,2,15H2,1H3,(H,29,30,33)
InChIKeyQVGKIEJIIVCGKC-UHFFFAOYSA-N
MW456.94 g/mol
LogP5.27
Rot. Bonds6

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

N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19518535) has the molecular formula C25H21ClN6O and a molecular weight of 456.94 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19518535
Molecular FormulaC25H21ClN6O
Molecular Weight456.94 g/mol
Exact Mass456.15
IUPAC NameN-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)c3ccccc3n2)cn1
InChIInChI=1S/C25H21ClN6O/c1-2-31-16-18(14-27-31)23-13-21(20-5-3-4-6-22(20)28-23)25(33)29-24-11-12-32(30-24)15-17-7-9-19(26)10-8-17/h3-14,16H,2,15H2,1H3,(H,29,30,33)
InChIKeyQVGKIEJIIVCGKC-UHFFFAOYSA-N
XLogP5.27
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.94
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518757
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512622
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
2-(1-ethylpyrazol-4-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 19518695
N-(1,5-dimethylpyrazol-4-yl)-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518625
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518679
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-(1-phenylpropyl)quinoline-4-carboxamide
CID 19518623
2-(4-chlorophenyl)-N-[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 17375453

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19518535) is N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)c3ccccc3n2)cn1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is QVGKIEJIIVCGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O/c1-2-31-16-18(14-27-31)23-13-21(20-5-3-4-6-22(20)28-23)25(33)29-24-11-12-32(30-24)15-17-7-9-19(26)10-8-17/h3-14,16H,2,15H2,1H3,(H,29,30,33).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 456.94 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19518535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).