3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide

C29H31N3O4 — CID 55797907

IUPAC3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCc2cccc(COC(C)C)c2)c1
InChIInChI=1S/C29H31N3O4/c1-20(2)36-19-22-10-8-9-21(15-22)17-30-29(33)26-18-32(23-11-6-5-7-12-23)31-28(26)25-16-24(34-3)13-14-27(25)35-4/h5-16,18,20H,17,19H2,1-4H3,(H,30,33)
InChIKeyQLVWNQSKVACBEU-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.41
Rot. Bonds10

About 3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide

3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 55797907) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID55797907
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCc2cccc(COC(C)C)c2)c1
InChIInChI=1S/C29H31N3O4/c1-20(2)36-19-22-10-8-9-21(15-22)17-30-29(33)26-18-32(23-11-6-5-7-12-23)31-28(26)25-16-24(34-3)13-14-27(25)35-4/h5-16,18,20H,17,19H2,1-4H3,(H,30,33)
InChIKeyQLVWNQSKVACBEU-UHFFFAOYSA-N
XLogP5.41
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55869422
3-(2,4-dimethoxyphenyl)-N-(2-hydroxypropyl)-1-phenylpyrazole-4-carboxamide
CID 78803663
3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide
CID 52706502
3-(2,5-dimethoxyphenyl)-N-[2-(3-fluorophenoxy)ethyl]-1-phenylpyrazole-4-carboxamide
CID 55657345
3-(2,4-dimethoxyphenyl)-1-phenyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrazole-4-carboxamide
CID 55753924
3-(2,5-dimethoxyphenyl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 86906413
3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 8781230
N-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55576920
3-(2,4-dimethoxyphenyl)-N-[2-(3-methoxyphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide
CID 46399913
3-(2-methoxyphenyl)-1-phenyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 31340329
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-1-phenylpyrazole-4-carboxamide
CID 29202756
N-(4-carbamoyl-3-chlorophenyl)-3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55611029

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 55797907) is 3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide is COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCc2cccc(COC(C)C)c2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is QLVWNQSKVACBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-20(2)36-19-22-10-8-9-21(15-22)17-30-29(33)26-18-32(23-11-6-5-7-12-23)31-28(26)25-16-24(34-3)13-14-27(25)35-4/h5-16,18,20H,17,19H2,1-4H3,(H,30,33).
What are the key properties of 3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide?
3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55797907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).