3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide

C27H27N3O4 — CID 19410156

IUPAC3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCCOc1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4cccc(OC)c4)c3)c2)cc1
InChIInChI=1S/C27H27N3O4/c1-3-33-24-10-12-25(13-11-24)34-19-21-7-4-8-22(14-21)27(31)29-23-16-28-30(18-23)17-20-6-5-9-26(15-20)32-2/h4-16,18H,3,17,19H2,1-2H3,(H,29,31)
InChIKeyDBXRRFXXPKQTSO-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.17
Rot. Bonds10

About 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide

3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19410156) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID19410156
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCCOc1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4cccc(OC)c4)c3)c2)cc1
InChIInChI=1S/C27H27N3O4/c1-3-33-24-10-12-25(13-11-24)34-19-21-7-4-8-22(14-21)27(31)29-23-16-28-30(18-23)17-20-6-5-9-26(15-20)32-2/h4-16,18H,3,17,19H2,1-2H3,(H,29,31)
InChIKeyDBXRRFXXPKQTSO-UHFFFAOYSA-N
XLogP5.17
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410119
3-[(4-ethylphenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19401679
3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19406354
3-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]benzamide
CID 19403863
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19338461
3-[(4-bromophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338210
4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410222
3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346925
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19336423
2-[4-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500639
3-amino-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212469
3-[(3-chlorophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346774

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide (CID 19410156) is 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide is CCOc1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4cccc(OC)c4)c3)c2)cc1.
What is the InChIKey of 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is DBXRRFXXPKQTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-33-24-10-12-25(13-11-24)34-19-21-7-4-8-22(14-21)27(31)29-23-16-28-30(18-23)17-20-6-5-9-26(15-20)32-2/h4-16,18H,3,17,19H2,1-2H3,(H,29,31).
What are the key properties of 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide?
3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 457.53 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19410156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).