N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide

C29H31N3O5 — CID 19338461

IUPACN-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3ccc(COc4ccc(OC)cc4)cc3)cn2)cc1OCC
InChIInChI=1S/C29H31N3O5/c1-4-35-27-15-8-22(16-28(27)36-5-2)18-32-19-24(17-30-32)31-29(33)23-9-6-21(7-10-23)20-37-26-13-11-25(34-3)12-14-26/h6-17,19H,4-5,18,20H2,1-3H3,(H,31,33)
InChIKeyYNFJSBPWBJEYAZ-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.57
Rot. Bonds12

About N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide

N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide (PubChem CID 19338461) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide
PubChem CID19338461
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC NameN-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3ccc(COc4ccc(OC)cc4)cc3)cn2)cc1OCC
InChIInChI=1S/C29H31N3O5/c1-4-35-27-15-8-22(16-28(27)36-5-2)18-32-19-24(17-30-32)31-29(33)23-9-6-21(7-10-23)20-37-26-13-11-25(34-3)12-14-26/h6-17,19H,4-5,18,20H2,1-3H3,(H,31,33)
InChIKeyYNFJSBPWBJEYAZ-UHFFFAOYSA-N
XLogP5.57
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410156
4-ethoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19400060
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 19340083
4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410222
3,4-diethoxy-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336383
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
CID 19338598
1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19272431
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477039
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19407652
2,3-dichloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338545
4-[(4-chlorophenoxy)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]benzamide
CID 19406514
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340094

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide?
The IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide (CID 19338461) is N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide.
What is the SMILES notation for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide?
The canonical SMILES for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide is CCOc1ccc(Cn2cc(NC(=O)c3ccc(COc4ccc(OC)cc4)cc3)cn2)cc1OCC.
What is the InChIKey of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide?
The InChIKey is YNFJSBPWBJEYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-4-35-27-15-8-22(16-28(27)36-5-2)18-32-19-24(17-30-32)31-29(33)23-9-6-21(7-10-23)20-37-26-13-11-25(34-3)12-14-26/h6-17,19H,4-5,18,20H2,1-3H3,(H,31,33).
What are the key properties of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide?
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide has a molecular weight of 501.58 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide is sourced from PubChem (CID 19338461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).