N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide

C29H30N6O3 — CID 19512497

IUPACN-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3cc(-c4cnn(C)c4C)nc4ccccc34)cn2)cc1OCC
InChIInChI=1S/C29H30N6O3/c1-5-37-27-12-11-20(13-28(27)38-6-2)17-35-18-21(15-31-35)32-29(36)23-14-26(24-16-30-34(4)19(24)3)33-25-10-8-7-9-22(23)25/h7-16,18H,5-6,17H2,1-4H3,(H,32,36)
InChIKeyMVWGFPJZSTVBDN-UHFFFAOYSA-N
MW510.60 g/mol
LogP5.24
Rot. Bonds9

About N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide

N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19512497) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19512497
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC NameN-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3cc(-c4cnn(C)c4C)nc4ccccc34)cn2)cc1OCC
InChIInChI=1S/C29H30N6O3/c1-5-37-27-12-11-20(13-28(27)38-6-2)17-35-18-21(15-31-35)32-29(36)23-14-26(24-16-30-34(4)19(24)3)33-25-10-8-7-9-22(23)25/h7-16,18H,5-6,17H2,1-4H3,(H,32,36)
InChIKeyMVWGFPJZSTVBDN-UHFFFAOYSA-N
XLogP5.24
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512495
2-(1,5-dimethylpyrazol-4-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 19512590
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512471
2,3-dichloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338545
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511890
2-(1,5-dimethylpyrazol-4-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19512518
2-(1-ethylpyrazol-4-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 19518695
2-(1,5-dimethylpyrazol-4-yl)-N-(1-methylbenzimidazol-2-yl)quinoline-4-carboxamide
CID 19512369
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477039
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512896
2-(1,5-dimethylpyrazol-4-yl)-N-octadecylquinoline-4-carboxamide
CID 19512342
2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 19512139

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19512497) is N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide is CCOc1ccc(Cn2cc(NC(=O)c3cc(-c4cnn(C)c4C)nc4ccccc34)cn2)cc1OCC.
What is the InChIKey of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is MVWGFPJZSTVBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-5-37-27-12-11-20(13-28(27)38-6-2)17-35-18-21(15-31-35)32-29(36)23-14-26(24-16-30-34(4)19(24)3)33-25-10-8-7-9-22(23)25/h7-16,18H,5-6,17H2,1-4H3,(H,32,36).
What are the key properties of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19512497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).