butanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

C29H26N4O5 — CID 24857794

IUPACbutanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C25H20N4O.C4H6O4/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21;5-3(6)1-2-4(7)8/h2-16H,17H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyAVSAEIJRBBJXNR-UHFFFAOYSA-N
MW510.55 g/mol
LogP5.21
Rot. Bonds8

About butanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

butanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 24857794) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is butanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Namebutanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
PubChem CID24857794
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC Namebutanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C25H20N4O.C4H6O4/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21;5-3(6)1-2-4(7)8/h2-16H,17H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyAVSAEIJRBBJXNR-UHFFFAOYSA-N
XLogP5.21
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1,6-naphthyridine
CID 140627213
7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride
CID 69225611
ethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate
CID 167444594
2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate
CID 58544885
N-[2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-yl]methanesulfonamide
CID 167444521
2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol
CID 174661108
2-[[6-(1-methyl-4-phenylpyrazol-3-yl)-3-pyridinyl]oxymethyl]quinoline
CID 24830183
2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
CID 11668304
1-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]benzimidazole
CID 23648644
2-[[4-(3-methyl-5-pyridin-4-yltriazol-4-yl)phenoxy]methyl]quinoline
CID 11538425
2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine
CID 72706913
2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-[1,3]oxazolo[5,4-b]pyridine
CID 140627223

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The IUPAC name of butanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (CID 24857794) is butanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for butanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The canonical SMILES for butanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The InChIKey is AVSAEIJRBBJXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O.C4H6O4/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21;5-3(6)1-2-4(7)8/h2-16H,17H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
butanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline has a molecular weight of 510.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 24857794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).