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

C22H21N5O2 — CID 45272742

IUPACN-[(2S)-1-(cyanomethylamino)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]benzamide
SMILESCn1nccc1-c1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)c1
InChIInChI=1S/C22H21N5O2/c1-27-20(10-12-25-27)18-9-5-6-16(14-18)15-19(22(29)24-13-11-23)26-21(28)17-7-3-2-4-8-17/h2-10,12,14,19H,13,15H2,1H3,(H,24,29)(H,26,28)/t19-/m0/s1
InChIKeyOBUDLVVVWDLOTN-IBGZPJMESA-N
MW387.44 g/mol
LogP2.07
Rot. Bonds7

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

N-[(2S)-1-(cyanomethylamino)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]benzamide (PubChem CID 45272742) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]benzamide
PubChem CID45272742
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC NameN-[(2S)-1-(cyanomethylamino)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]benzamide
SMILESCn1nccc1-c1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)c1
InChIInChI=1S/C22H21N5O2/c1-27-20(10-12-25-27)18-9-5-6-16(14-18)15-19(22(29)24-13-11-23)26-21(28)17-7-3-2-4-8-17/h2-10,12,14,19H,13,15H2,1H3,(H,24,29)(H,26,28)/t19-/m0/s1
InChIKeyOBUDLVVVWDLOTN-IBGZPJMESA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]benzamide (CID 45272742) is N-[(2S)-1-(cyanomethylamino)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]benzamide is Cn1nccc1-c1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)c1.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is OBUDLVVVWDLOTN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N5O2/c1-27-20(10-12-25-27)18-9-5-6-16(14-18)15-19(22(29)24-13-11-23)26-21(28)17-7-3-2-4-8-17/h2-10,12,14,19H,13,15H2,1H3,(H,24,29)(H,26,28)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]benzamide?
N-[(2S)-1-(cyanomethylamino)-3-[3-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 45272742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).