methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate

C17H19ClN4O3 — CID 50956226

IUPACmethyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(-n3cccn3)ccc2Cl)CN1C
InChIInChI=1S/C17H19ClN4O3/c1-21-10-11(8-15(21)17(24)25-2)20-16(23)13-9-12(4-5-14(13)18)22-7-3-6-19-22/h3-7,9,11,15H,8,10H2,1-2H3,(H,20,23)/t11-,15+/m1/s1
InChIKeyACPZEMVHELEQLS-ABAIWWIYSA-N
MW362.82 g/mol
LogP1.50
Rot. Bonds4

About methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate (PubChem CID 50956226) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate
PubChem CID50956226
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Namemethyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(-n3cccn3)ccc2Cl)CN1C
InChIInChI=1S/C17H19ClN4O3/c1-21-10-11(8-15(21)17(24)25-2)20-16(23)13-9-12(4-5-14(13)18)22-7-3-6-19-22/h3-7,9,11,15H,8,10H2,1-2H3,(H,20,23)/t11-,15+/m1/s1
InChIKeyACPZEMVHELEQLS-ABAIWWIYSA-N
XLogP1.50
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-(oxan-4-yl)-5-pyrazol-1-ylbenzamide
CID 119060260
2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide
CID 131924324
2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide
CID 156608627
methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 118757324
methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42452004
methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 26348561
methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[(2-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42451472
methyl (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[(2-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42465640
2-chloro-N-[1-(methylcarbamoyl)cyclohexyl]-5-pyrazol-1-ylbenzamide
CID 77095745
methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate
CID 50972787
methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 50969312
methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 50984598

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate (CID 50956226) is methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(-n3cccn3)ccc2Cl)CN1C.
What is the InChIKey of methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is ACPZEMVHELEQLS-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-21-10-11(8-15(21)17(24)25-2)20-16(23)13-9-12(4-5-14(13)18)22-7-3-6-19-22/h3-7,9,11,15H,8,10H2,1-2H3,(H,20,23)/t11-,15+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 362.82 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 50956226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).