N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide

C21H19N5O2 — CID 45269361

IUPACN-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide
SMILESN#CCNC(=O)[C@H](Cc1cccc(-c2cn[nH]c2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C21H19N5O2/c22-9-10-23-21(28)19(26-20(27)16-6-2-1-3-7-16)12-15-5-4-8-17(11-15)18-13-24-25-14-18/h1-8,11,13-14,19H,10,12H2,(H,23,28)(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeyLHNTYJBNWWBALU-IBGZPJMESA-N
MW373.42 g/mol
LogP2.06
Rot. Bonds7

About N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide

N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide (PubChem CID 45269361) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide
PubChem CID45269361
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC NameN-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide
SMILESN#CCNC(=O)[C@H](Cc1cccc(-c2cn[nH]c2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C21H19N5O2/c22-9-10-23-21(28)19(26-20(27)16-6-2-1-3-7-16)12-15-5-4-8-17(11-15)18-13-24-25-14-18/h1-8,11,13-14,19H,10,12H2,(H,23,28)(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeyLHNTYJBNWWBALU-IBGZPJMESA-N
XLogP2.06
TPSA110.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide (CID 45269361) is N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide is N#CCNC(=O)[C@H](Cc1cccc(-c2cn[nH]c2)c1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide?
The InChIKey is LHNTYJBNWWBALU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N5O2/c22-9-10-23-21(28)19(26-20(27)16-6-2-1-3-7-16)12-15-5-4-8-17(11-15)18-13-24-25-14-18/h1-8,11,13-14,19H,10,12H2,(H,23,28)(H,24,25)(H,26,27)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide?
N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide has a molecular weight of 373.42 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide is sourced from PubChem (CID 45269361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).