3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide

C20H18Cl2N4O2 — CID 8950479

IUPAC3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2N4O2/c1-25(12-14-10-24-26(13-14)16-5-3-2-4-6-16)19(27)11-23-20(28)15-7-8-17(21)18(22)9-15/h2-10,13H,11-12H2,1H3,(H,23,28)
InChIKeyGBHOQFBKJQKIRH-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.57
Rot. Bonds6

About 3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide

3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 8950479) has the molecular formula C20H18Cl2N4O2 and a molecular weight of 417.30 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide
PubChem CID8950479
Molecular FormulaC20H18Cl2N4O2
Molecular Weight417.30 g/mol
Exact Mass416.08
IUPAC Name3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2N4O2/c1-25(12-14-10-24-26(13-14)16-5-3-2-4-6-16)19(27)11-23-20(28)15-7-8-17(21)18(22)9-15/h2-10,13H,11-12H2,1H3,(H,23,28)
InChIKeyGBHOQFBKJQKIRH-UHFFFAOYSA-N
XLogP3.57
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 27666006
2-(benzhydrylamino)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 24648715
3,4-difluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950370
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
N-methyl-4-[[methyl-[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzamide
CID 38744068
2-chloro-N-methyl-5-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 78820035
4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24504608
3-(2-chlorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 47026270
2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 112813676
2-(5-chloro-2-methoxyphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8962293
2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961762

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide (CID 8950479) is 3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide is CN(Cc1cnn(-c2ccccc2)c1)C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide?
The InChIKey is GBHOQFBKJQKIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O2/c1-25(12-14-10-24-26(13-14)16-5-3-2-4-6-16)19(27)11-23-20(28)15-7-8-17(21)18(22)9-15/h2-10,13H,11-12H2,1H3,(H,23,28).
What are the key properties of 3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide?
3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 417.30 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 8950479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).