4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide

C22H19ClN4O2 — CID 155550080

IUPAC4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide
SMILESCC(=O)c1ccc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H19ClN4O2/c1-14(25-22(29)17-5-3-16(4-6-17)15(2)28)13-27-10-9-21(26-27)18-7-8-19(12-24)20(23)11-18/h3-11,14H,13H2,1-2H3,(H,25,29)/t14-/m0/s1
InChIKeyMQZIBEVJCXGIDG-AWEZNQCLSA-N
MW406.87 g/mol
LogP4.10
Rot. Bonds6

About 4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide

4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide (PubChem CID 155550080) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide
PubChem CID155550080
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide
SMILESCC(=O)c1ccc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H19ClN4O2/c1-14(25-22(29)17-5-3-16(4-6-17)15(2)28)13-27-10-9-21(26-27)18-7-8-19(12-24)20(23)11-18/h3-11,14H,13H2,1-2H3,(H,25,29)/t14-/m0/s1
InChIKeyMQZIBEVJCXGIDG-AWEZNQCLSA-N
XLogP4.10
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]pyridine-2-carboxamide
CID 70656387
5-chloro-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]pyrazine-2-carboxamide
CID 77147129
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 70656026
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 70656076
2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide
CID 70656082
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 162691732
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide
CID 70657098
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide
CID 67171867
3-benzoyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
CID 162691717
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
CID 67172695
4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile
CID 141292690
methyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate
CID 155527154

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide?
The IUPAC name of 4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide (CID 155550080) is 4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide.
What is the SMILES notation for 4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide?
The canonical SMILES for 4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide is CC(=O)c1ccc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)cc1.
What is the InChIKey of 4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide?
The InChIKey is MQZIBEVJCXGIDG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-14(25-22(29)17-5-3-16(4-6-17)15(2)28)13-27-10-9-21(26-27)18-7-8-19(12-24)20(23)11-18/h3-11,14H,13H2,1-2H3,(H,25,29)/t14-/m0/s1.
What are the key properties of 4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide?
4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide has a molecular weight of 406.87 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide is sourced from PubChem (CID 155550080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).