3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide

C27H27N3O4 — CID 52706502

IUPAC3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCCOc2ccccc2C)c1
InChIInChI=1S/C27H27N3O4/c1-19-9-7-8-12-24(19)34-16-15-28-27(31)23-18-30(20-10-5-4-6-11-20)29-26(23)22-17-21(32-2)13-14-25(22)33-3/h4-14,17-18H,15-16H2,1-3H3,(H,28,31)
InChIKeyLRUXNDZIMDTLRJ-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.67
Rot. Bonds9

About 3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide

3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 52706502) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide
PubChem CID52706502
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCCOc2ccccc2C)c1
InChIInChI=1S/C27H27N3O4/c1-19-9-7-8-12-24(19)34-16-15-28-27(31)23-18-30(20-10-5-4-6-11-20)29-26(23)22-17-21(32-2)13-14-25(22)33-3/h4-14,17-18H,15-16H2,1-3H3,(H,28,31)
InChIKeyLRUXNDZIMDTLRJ-UHFFFAOYSA-N
XLogP4.67
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide
CID 55954223
3-(2,5-dimethoxyphenyl)-N-[2-(3-fluorophenoxy)ethyl]-1-phenylpyrazole-4-carboxamide
CID 55657345
3-(2,4-dimethoxyphenyl)-N-[2-(3-methoxyphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide
CID 46399913
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-1-phenylpyrazole-4-carboxamide
CID 29202756
3-(2,5-dimethoxyphenyl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 86906413
3-(2,4-dimethoxyphenyl)-N-[2-(ethylamino)ethyl]-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119507189
3-(2,4-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 29207262
N-(3-hydroxypropyl)-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 78796345
N-[2-(4-methoxyphenoxy)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 55416323
3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55797907
3-(2,4-dimethylphenyl)-N-(2-methoxyethyl)-1-phenylpyrazole-4-carboxamide
CID 29198559
3-(2,4-dimethoxyphenyl)-N-(2-hydroxypropyl)-1-phenylpyrazole-4-carboxamide
CID 78803663

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide (CID 52706502) is 3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide is COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCCOc2ccccc2C)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is LRUXNDZIMDTLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-19-9-7-8-12-24(19)34-16-15-28-27(31)23-18-30(20-10-5-4-6-11-20)29-26(23)22-17-21(32-2)13-14-25(22)33-3/h4-14,17-18H,15-16H2,1-3H3,(H,28,31).
What are the key properties of 3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide?
3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 52706502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).