N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide

C27H25N3O3 — CID 161423334

IUPACN-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide
SMILESCOc1cc(-c2cnn(C)c2)ccc1C(=O)Cc1ccc(NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C27H25N3O3/c1-18-5-4-6-21(13-18)27(32)29-23-10-7-19(8-11-23)14-25(31)24-12-9-20(15-26(24)33-3)22-16-28-30(2)17-22/h4-13,15-17H,14H2,1-3H3,(H,29,32)
InChIKeyVXAHYYSPOJAMHI-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.08
Rot. Bonds7

About N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide

N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide (PubChem CID 161423334) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide
PubChem CID161423334
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide
SMILESCOc1cc(-c2cnn(C)c2)ccc1C(=O)Cc1ccc(NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C27H25N3O3/c1-18-5-4-6-21(13-18)27(32)29-23-10-7-19(8-11-23)14-25(31)24-12-9-20(15-26(24)33-3)22-16-28-30(2)17-22/h4-13,15-17H,14H2,1-3H3,(H,29,32)
InChIKeyVXAHYYSPOJAMHI-UHFFFAOYSA-N
XLogP5.08
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-pyridin-3-ylethanone
CID 157130590
2-(3-methylphenyl)-1-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]ethanone
CID 161153519
2-(4-methylphenyl)-1-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]ethanone
CID 159458448
2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 135143383
3-(1-methylpyrazol-4-yl)-N-pyridin-4-ylbenzamide
CID 110486276
2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 135144001
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 135143386
1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone
CID 157244229
N-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 64794504
N-[4-[[[2-(4-methoxyphenyl)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 3349610
3-methyl-N-[4-[(2-phenylacetyl)amino]phenyl]benzamide
CID 5343922
2-(2,6-dimethylphenyl)-1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]ethanone;2-(3-fluorophenyl)-1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]ethanone;1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-(3-methoxyphenyl)ethanone;3-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]benzonitrile;4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]benzonitrile;1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-(4-phenoxyphenyl)ethanone
CID 159554906

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide (CID 161423334) is N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide is COc1cc(-c2cnn(C)c2)ccc1C(=O)Cc1ccc(NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide?
The InChIKey is VXAHYYSPOJAMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18-5-4-6-21(13-18)27(32)29-23-10-7-19(8-11-23)14-25(31)24-12-9-20(15-26(24)33-3)22-16-28-30(2)17-22/h4-13,15-17H,14H2,1-3H3,(H,29,32).
What are the key properties of N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide?
N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide has a molecular weight of 439.52 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 161423334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).