Dipeptidyl nitrile inhibitor, 23

C18H20ClN5O2 — CID 44224133

IUPACN-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCC1=NN(C(=C1)C(=O)N[C@@H](CC2=CC(=CC=C2)Cl)C(=O)NCC#N)C
InChIInChI=1S/C18H20ClN5O2/c1-3-14-11-16(24(2)23-14)18(26)22-15(17(25)21-8-7-20)10-12-5-4-6-13(19)9-12/h4-6,9,11,15H,3,8,10H2,1-2H3,(H,21,25)(H,22,26)/t15-/m0/s1
InChIKeyNKSUVPDDRBSPTR-HNNXBMFYSA-N
MW373.80 g/mol
LogP2.40
Rot. Bonds7

About Dipeptidyl nitrile inhibitor, 23

Dipeptidyl nitrile inhibitor, 23 (PubChem CID 44224133) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.80 g/mol. Its IUPAC name is N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameDipeptidyl nitrile inhibitor, 23
PubChem CID44224133
Molecular FormulaC18H20ClN5O2
Molecular Weight373.80 g/mol
Exact Mass373.13
IUPAC NameN-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCC1=NN(C(=C1)C(=O)N[C@@H](CC2=CC(=CC=C2)Cl)C(=O)NCC#N)C
InChIInChI=1S/C18H20ClN5O2/c1-3-14-11-16(24(2)23-14)18(26)22-15(17(25)21-8-7-20)10-12-5-4-6-13(19)9-12/h4-6,9,11,15H,3,8,10H2,1-2H3,(H,21,25)(H,22,26)/t15-/m0/s1
InChIKeyNKSUVPDDRBSPTR-HNNXBMFYSA-N
XLogP2.40
TPSA99.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity549

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 52.40
H-Bond Donors ≤ 52
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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(S)-3-(tert-Butyl)-N-(1-((cyanomethyl)amino)-1-oxo-3-(m-tolyl)propan-2-yl)-1-methyl-1H-pyrazole-5-carboxamide
CID 44224136
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CID 44224135
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N5-cyclopropyl-N3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide
CID 135319024
N-(4-chlorophenyl)-5-methyl-2-[(4-methylphenyl)methyl]-3-pyrazolecarboxamide
CID 2747052
N-(2-chlorophenyl)-5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
CID 2747053
4-chloro-N-(4-chlorobenzyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 1231799
Ab-chfupyca
CID 122213879
Dipeptidyl nitrile inhibitor, 19
CID 44224129

Frequently Asked Questions

What is the IUPAC name of Dipeptidyl nitrile inhibitor, 23?
The IUPAC name of Dipeptidyl nitrile inhibitor, 23 (CID 44224133) is N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for Dipeptidyl nitrile inhibitor, 23?
The canonical SMILES for Dipeptidyl nitrile inhibitor, 23 is CCC1=NN(C(=C1)C(=O)N[C@@H](CC2=CC(=CC=C2)Cl)C(=O)NCC#N)C.
What is the InChIKey of Dipeptidyl nitrile inhibitor, 23?
The InChIKey is NKSUVPDDRBSPTR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-3-14-11-16(24(2)23-14)18(26)22-15(17(25)21-8-7-20)10-12-5-4-6-13(19)9-12/h4-6,9,11,15H,3,8,10H2,1-2H3,(H,21,25)(H,22,26)/t15-/m0/s1.
What are the key properties of Dipeptidyl nitrile inhibitor, 23?
Dipeptidyl nitrile inhibitor, 23 has a molecular weight of 373.80 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Dipeptidyl nitrile inhibitor, 23 is sourced from PubChem (CID 44224133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).