2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol

C36H32N4O6 — CID 174661108

IUPAC2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C27H24N4O2.C9H8O4/c1-19(32)16-31-17-25(20-12-14-28-15-13-20)27(30-31)22-7-10-24(11-8-22)33-18-23-9-6-21-4-2-3-5-26(21)29-23;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-15,17,19,32H,16,18H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyUNXDFJCJUPEKQO-UHFFFAOYSA-N
MW616.67 g/mol
LogP6.51
Rot. Bonds9

About 2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol

2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol (PubChem CID 174661108) has the molecular formula C36H32N4O6 and a molecular weight of 616.67 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol
PubChem CID174661108
Molecular FormulaC36H32N4O6
Molecular Weight616.67 g/mol
Exact Mass616.23
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C27H24N4O2.C9H8O4/c1-19(32)16-31-17-25(20-12-14-28-15-13-20)27(30-31)22-7-10-24(11-8-22)33-18-23-9-6-21-4-2-3-5-26(21)29-23;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-15,17,19,32H,16,18H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyUNXDFJCJUPEKQO-UHFFFAOYSA-N
XLogP6.51
TPSA147.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

ethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate
CID 167444594
butanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
CID 24857794
2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate
CID 58544885
2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1,6-naphthyridine
CID 140627213
2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methylpyridine
CID 53466372
2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616027
2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
CID 11668304
2-[[4-(3-methyl-5-pyridin-4-yltriazol-4-yl)phenoxy]methyl]quinoline
CID 11538425
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
2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline
CID 11662225
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
2-[[4-(5-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl]quinoline
CID 11646834

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol?
The IUPAC name of 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) is 2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol is CC(O)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol?
The InChIKey is UNXDFJCJUPEKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2.C9H8O4/c1-19(32)16-31-17-25(20-12-14-28-15-13-20)27(30-31)22-7-10-24(11-8-22)33-18-23-9-6-21-4-2-3-5-26(21)29-23;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-15,17,19,32H,16,18H2,1H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol?
2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol has a molecular weight of 616.67 g/mol, XLogP of 6.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;1-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 174661108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).