N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide

C31H26N6O — CID 19518597

IUPACN-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c3ccccc3n2)cn1
InChIInChI=1S/C31H26N6O/c1-2-36-20-23(19-33-36)29-17-27(26-15-9-10-16-28(26)34-29)31(38)32-18-24-21-37(25-13-7-4-8-14-25)35-30(24)22-11-5-3-6-12-22/h3-17,19-21H,2,18H2,1H3,(H,32,38)
InChIKeyNLMCLDPHRIVJRY-UHFFFAOYSA-N
MW498.59 g/mol
LogP5.90
Rot. Bonds7

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

N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19518597) has the molecular formula C31H26N6O and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19518597
Molecular FormulaC31H26N6O
Molecular Weight498.59 g/mol
Exact Mass498.22
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c3ccccc3n2)cn1
InChIInChI=1S/C31H26N6O/c1-2-36-20-23(19-33-36)29-17-27(26-15-9-10-16-28(26)34-29)31(38)32-18-24-21-37(25-13-7-4-8-14-25)35-30(24)22-11-5-3-6-12-22/h3-17,19-21H,2,18H2,1H3,(H,32,38)
InChIKeyNLMCLDPHRIVJRY-UHFFFAOYSA-N
XLogP5.90
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518786
2-(1-ethylpyrazol-4-yl)quinoline-4-carbohydrazide
CID 7017788
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethylpyrazole-4-carboxamide
CID 19281007
2-(1-ethylpyrazol-4-yl)-N-(2-hydroxyphenyl)quinoline-4-carboxamide
CID 19518526
2-(1-ethylpyrazol-4-yl)-N-(1-phenylpropyl)quinoline-4-carboxamide
CID 19518623
N-(1,5-dimethylpyrazol-4-yl)-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518625
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,3-diphenylpyrazole-4-carboxamide
CID 19281272
2-(1-ethylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)quinoline-4-carboxamide
CID 19584056
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518649
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325028
2-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 19513012
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518571

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19518597) is N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c3ccccc3n2)cn1.
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is NLMCLDPHRIVJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O/c1-2-36-20-23(19-33-36)29-17-27(26-15-9-10-16-28(26)34-29)31(38)32-18-24-21-37(25-13-7-4-8-14-25)35-30(24)22-11-5-3-6-12-22/h3-17,19-21H,2,18H2,1H3,(H,32,38).
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide?
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19518597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).