1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid

C24H28ClN3O6Si — CID 68734365

IUPAC1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid
SMILESCOc1cc(NC(=O)c2nn(-c3ccc(Cl)cc3)cc2C(=O)O)ccc1OCOCC[Si](C)(C)C
InChIInChI=1S/C24H28ClN3O6Si/c1-32-21-13-17(7-10-20(21)34-15-33-11-12-35(2,3)4)26-23(29)22-19(24(30)31)14-28(27-22)18-8-5-16(25)6-9-18/h5-10,13-14H,11-12,15H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyZJULOBYIRXDIIP-UHFFFAOYSA-N
MW518.04 g/mol
LogP5.18
Rot. Bonds11

About 1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid

1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid (PubChem CID 68734365) has the molecular formula C24H28ClN3O6Si and a molecular weight of 518.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid
PubChem CID68734365
Molecular FormulaC24H28ClN3O6Si
Molecular Weight518.04 g/mol
Exact Mass517.14
IUPAC Name1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid
SMILESCOc1cc(NC(=O)c2nn(-c3ccc(Cl)cc3)cc2C(=O)O)ccc1OCOCC[Si](C)(C)C
InChIInChI=1S/C24H28ClN3O6Si/c1-32-21-13-17(7-10-20(21)34-15-33-11-12-35(2,3)4)26-23(29)22-19(24(30)31)14-28(27-22)18-8-5-16(25)6-9-18/h5-10,13-14H,11-12,15H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyZJULOBYIRXDIIP-UHFFFAOYSA-N
XLogP5.18
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.04
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide
CID 58386139
1-(4-chlorophenyl)-N-(4-ethoxy-3-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 8530886
N-(3-chloro-4-methoxyphenyl)-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 112803447
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3948238
methyl 2-[4-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]phenoxy]acetate
CID 55725584
N-(3,4-dimethylphenyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 7992464
N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 15944274
2-(4-chloroanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
CID 109268889
5-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391609
1-[2-(4-chlorophenoxy)ethyl]-3-(3-ethoxy-4-methoxyphenyl)urea
CID 52642986
1-[(4-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-2-oxopyridine-3-carboxamide
CID 1483550
1-(4-chlorophenyl)-N-(3,4-diethoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 27674757

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid (CID 68734365) is 1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid is COc1cc(NC(=O)c2nn(-c3ccc(Cl)cc3)cc2C(=O)O)ccc1OCOCC[Si](C)(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid?
The InChIKey is ZJULOBYIRXDIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O6Si/c1-32-21-13-17(7-10-20(21)34-15-33-11-12-35(2,3)4)26-23(29)22-19(24(30)31)14-28(27-22)18-8-5-16(25)6-9-18/h5-10,13-14H,11-12,15H2,1-4H3,(H,26,29)(H,30,31).
What are the key properties of 1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid?
1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid has a molecular weight of 518.04 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 68734365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).