N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide

C22H21N5O2 — CID 45268499

IUPACN-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide
SMILESCn1cc(-c2cccc(C[C@H](NC(=O)c3ccccc3)C(=O)NCC#N)c2)cn1
InChIInChI=1S/C22H21N5O2/c1-27-15-19(14-25-27)18-9-5-6-16(12-18)13-20(22(29)24-11-10-23)26-21(28)17-7-3-2-4-8-17/h2-9,12,14-15,20H,11,13H2,1H3,(H,24,29)(H,26,28)/t20-/m0/s1
InChIKeyVSNZDNFCCVCSSH-FQEVSTJZSA-N
MW387.44 g/mol
LogP2.07
Rot. Bonds7

About N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide

N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide (PubChem CID 45268499) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide
PubChem CID45268499
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC NameN-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide
SMILESCn1cc(-c2cccc(C[C@H](NC(=O)c3ccccc3)C(=O)NCC#N)c2)cn1
InChIInChI=1S/C22H21N5O2/c1-27-15-19(14-25-27)18-9-5-6-16(12-18)13-20(22(29)24-11-10-23)26-21(28)17-7-3-2-4-8-17/h2-9,12,14-15,20H,11,13H2,1H3,(H,24,29)(H,26,28)/t20-/m0/s1
InChIKeyVSNZDNFCCVCSSH-FQEVSTJZSA-N
XLogP2.07
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzoyl-N-phenyl-1H-pyrazole-3-carboxamide
CID 716930
Dipeptidyl nitrile inhibitor, 26
CID 44224136
CID 155557232
CID 155557232
3-amino-N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 101874840
4-amino-N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 101874841
N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 118723779
3-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-isopropylbenzamide
CID 658362
N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 4283376
1-(4-Benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione
CID 44191530
6-(3-aminopropyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443524
N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide
CID 45268510
2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide
CID 46852926

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide (CID 45268499) is N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide is Cn1cc(-c2cccc(C[C@H](NC(=O)c3ccccc3)C(=O)NCC#N)c2)cn1.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is VSNZDNFCCVCSSH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-27-15-19(14-25-27)18-9-5-6-16(12-18)13-20(22(29)24-11-10-23)26-21(28)17-7-3-2-4-8-17/h2-9,12,14-15,20H,11,13H2,1H3,(H,24,29)(H,26,28)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide?
N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 387.44 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 45268499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).