1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C31H33N3O6 — CID 174757623

IUPAC1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCc1cccc(C2(C(=O)O)C=CC(C)=C(C(=O)O)C2)c1COc1ccc(-c2nn(C)c(C(N)=O)c2C)cc1C
InChIInChI=1S/C31H33N3O6/c1-6-20-8-7-9-24(31(30(38)39)13-12-17(2)22(15-31)29(36)37)23(20)16-40-25-11-10-21(14-18(25)3)26-19(4)27(28(32)35)34(5)33-26/h7-14H,6,15-16H2,1-5H3,(H2,32,35)(H,36,37)(H,38,39)
InChIKeyBWFXVMASGNAZEV-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.63
Rot. Bonds9

About 1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174757623) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174757623
Molecular FormulaC31H33N3O6
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC Name1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCc1cccc(C2(C(=O)O)C=CC(C)=C(C(=O)O)C2)c1COc1ccc(-c2nn(C)c(C(N)=O)c2C)cc1C
InChIInChI=1S/C31H33N3O6/c1-6-20-8-7-9-24(31(30(38)39)13-12-17(2)22(15-31)29(36)37)23(20)16-40-25-11-10-21(14-18(25)3)26-19(4)27(28(32)35)34(5)33-26/h7-14H,6,15-16H2,1-5H3,(H2,32,35)(H,36,37)(H,38,39)
InChIKeyBWFXVMASGNAZEV-UHFFFAOYSA-N
XLogP4.63
TPSA144.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174760226
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfonylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175301950
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150666986
4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150113283
4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174778996
1-[3-ethyl-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-1-methylhydrazine
CID 129109901
1,3-diamino-1-[3-ethyl-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]urea
CID 144820635
1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151558332
1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236371
1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151524887
1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one
CID 90467886
5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole
CID 129040541

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174757623) is 1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CCc1cccc(C2(C(=O)O)C=CC(C)=C(C(=O)O)C2)c1COc1ccc(-c2nn(C)c(C(N)=O)c2C)cc1C.
What is the InChIKey of 1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is BWFXVMASGNAZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-6-20-8-7-9-24(31(30(38)39)13-12-17(2)22(15-31)29(36)37)23(20)16-40-25-11-10-21(14-18(25)3)26-19(4)27(28(32)35)34(5)33-26/h7-14H,6,15-16H2,1-5H3,(H2,32,35)(H,36,37)(H,38,39).
What are the key properties of 1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 543.62 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174757623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).