1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid

C34H37ClN4O7 — CID 59117935

IUPAC1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid
SMILESCCC(OCNc1ccc(Cl)c(NC(=O)C(C(=O)Oc2c(C)cc(C)cc2C)n2cc(C(=O)O)cn2)c1)Oc1ccc(C)cc1C
InChIInChI=1S/C34H37ClN4O7/c1-7-29(45-28-11-8-19(2)12-21(28)4)44-18-36-25-9-10-26(35)27(15-25)38-32(40)30(39-17-24(16-37-39)33(41)42)34(43)46-31-22(5)13-20(3)14-23(31)6/h8-17,29-30,36H,7,18H2,1-6H3,(H,38,40)(H,41,42)
InChIKeyXDVGUHGJFXKAJX-UHFFFAOYSA-N
MW649.14 g/mol
LogP6.76
Rot. Bonds13

About 1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid

1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 59117935) has the molecular formula C34H37ClN4O7 and a molecular weight of 649.14 g/mol. Its IUPAC name is 1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid
PubChem CID59117935
Molecular FormulaC34H37ClN4O7
Molecular Weight649.14 g/mol
Exact Mass648.24
IUPAC Name1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid
SMILESCCC(OCNc1ccc(Cl)c(NC(=O)C(C(=O)Oc2c(C)cc(C)cc2C)n2cc(C(=O)O)cn2)c1)Oc1ccc(C)cc1C
InChIInChI=1S/C34H37ClN4O7/c1-7-29(45-28-11-8-19(2)12-21(28)4)44-18-36-25-9-10-26(35)27(15-25)38-32(40)30(39-17-24(16-37-39)33(41)42)34(43)46-31-22(5)13-20(3)14-23(31)6/h8-17,29-30,36H,7,18H2,1-6H3,(H,38,40)(H,41,42)
InChIKeyXDVGUHGJFXKAJX-UHFFFAOYSA-N
XLogP6.76
TPSA141.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.14
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide
CID 59701962
2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-[2-chloro-5-[1-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]propoxymethylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 20722333
[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate
CID 54333146
N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 54379502
N-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)acetamide;tetradecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate
CID 91557248
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 53288910
2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate
CID 91336505
ethyl 2-[(2-chloro-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
CID 104918215
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 99133066
1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 58825247
methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
CID 99959839
N-tert-butyl-2-(2,4-dimethylphenoxy)butanamide
CID 53289145

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid (CID 59117935) is 1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid is CCC(OCNc1ccc(Cl)c(NC(=O)C(C(=O)Oc2c(C)cc(C)cc2C)n2cc(C(=O)O)cn2)c1)Oc1ccc(C)cc1C.
What is the InChIKey of 1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is XDVGUHGJFXKAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O7/c1-7-29(45-28-11-8-19(2)12-21(28)4)44-18-36-25-9-10-26(35)27(15-25)38-32(40)30(39-17-24(16-37-39)33(41)42)34(43)46-31-22(5)13-20(3)14-23(31)6/h8-17,29-30,36H,7,18H2,1-6H3,(H,38,40)(H,41,42).
What are the key properties of 1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid?
1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 649.14 g/mol, XLogP of 6.76, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 59117935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).