4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide

C22H23ClN4O2 — CID 24609791

IUPAC4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H23ClN4O2/c1-15(2)20(26-21(28)17-8-10-18(23)11-9-17)22(29)24-12-16-13-25-27(14-16)19-6-4-3-5-7-19/h3-11,13-15,20H,12H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyNZSFQWRRPCSGTM-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.60
Rot. Bonds7

About 4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide

4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide (PubChem CID 24609791) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide
PubChem CID24609791
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H23ClN4O2/c1-15(2)20(26-21(28)17-8-10-18(23)11-9-17)22(29)24-12-16-13-25-27(14-16)19-6-4-3-5-7-19/h3-11,13-15,20H,12H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyNZSFQWRRPCSGTM-UHFFFAOYSA-N
XLogP3.60
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 79012304
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4266807
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 86968649
2-methoxy-N-[3-methyl-1-oxo-1-[2-(1-phenylpyrazol-4-yl)ethylamino]butan-2-yl]benzamide
CID 55505008
(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 120510466
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
(2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 94024990
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 86968538
4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55611901
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
1-[(2R)-1-hydroxypropan-2-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94029140
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 92538494

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide (CID 24609791) is 4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide?
The InChIKey is NZSFQWRRPCSGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-15(2)20(26-21(28)17-8-10-18(23)11-9-17)22(29)24-12-16-13-25-27(14-16)19-6-4-3-5-7-19/h3-11,13-15,20H,12H2,1-2H3,(H,24,29)(H,26,28).
What are the key properties of 4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide?
4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide has a molecular weight of 410.91 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 24609791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).