1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone

C27H28N4O2 — CID 70813351

IUPAC1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cn(C)nc2OCc2ccc(-c3nc4ccccc4cc3C)cc2)C1
InChIInChI=1S/C27H28N4O2/c1-18-14-22-6-4-5-7-25(22)28-26(18)21-10-8-20(9-11-21)17-33-27-24(16-30(3)29-27)23-12-13-31(15-23)19(2)32/h4-11,14,16,23H,12-13,15,17H2,1-3H3
InChIKeyKVLJTTLMVAVTJO-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.86
Rot. Bonds5

About 1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone

1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 70813351) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID70813351
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cn(C)nc2OCc2ccc(-c3nc4ccccc4cc3C)cc2)C1
InChIInChI=1S/C27H28N4O2/c1-18-14-22-6-4-5-7-25(22)28-26(18)21-10-8-20(9-11-21)17-33-27-24(16-30(3)29-27)23-12-13-31(15-23)19(2)32/h4-11,14,16,23H,12-13,15,17H2,1-3H3
InChIKeyKVLJTTLMVAVTJO-UHFFFAOYSA-N
XLogP4.86
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[[4-(3-ethylquinolin-2-yl)phenyl]methoxy]-1-methylpyrazol-4-yl]-1-methylpyridin-2-one
CID 66555443
1-[4-(3-methylquinolin-2-yl)piperazin-1-yl]ethanone
CID 110644990
1-[3-(6,7-dimethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone
CID 91528092
1-[4-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)oxy-3-pyridinyl]piperidin-1-yl]ethanone
CID 58547887
1-[4-(4-quinolin-3-ylphenoxy)piperidin-1-yl]ethanone;hydrochloride
CID 156702413
1-[4-[5-(3,4-dimethylphenyl)-4-phenylimidazol-1-yl]piperidin-1-yl]ethanone
CID 50981696
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110269232
(3-methoxy-1-methylpyrazol-4-yl)-(3-quinolin-2-yloxypyrrolidin-1-yl)methanone
CID 91815847
1-(4-acetylpiperazin-1-yl)-2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 95303265
3-cyclopropyl-4-(1-methyl-3-phenylmethoxypyrazol-4-yl)pyridine
CID 70813138
(3-methoxy-1-methylpyrazol-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 155954055
1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-1-yl]ethanone
CID 54670110

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone (CID 70813351) is 1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(c2cn(C)nc2OCc2ccc(-c3nc4ccccc4cc3C)cc2)C1.
What is the InChIKey of 1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is KVLJTTLMVAVTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-18-14-22-6-4-5-7-25(22)28-26(18)21-10-8-20(9-11-21)17-33-27-24(16-30(3)29-27)23-12-13-31(15-23)19(2)32/h4-11,14,16,23H,12-13,15,17H2,1-3H3.
What are the key properties of 1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone?
1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 440.55 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-methyl-3-[[4-(3-methylquinolin-2-yl)phenyl]methoxy]pyrazol-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70813351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).