[(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate

C18H22N4O3 — CID 97196799

IUPAC[(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCCC3)cc2)n[nH]1
InChIInChI=1S/C18H22N4O3/c1-12-11-16(21-20-12)18(24)25-13(2)17(23)19-14-5-7-15(8-6-14)22-9-3-4-10-22/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,19,23)(H,20,21)/t13-/m0/s1
InChIKeyUDHFSAFPOYIWKX-ZDUSSCGKSA-N
MW342.40 g/mol
LogP2.50
Rot. Bonds5

About [(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate

[(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 97196799) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate
PubChem CID97196799
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCCC3)cc2)n[nH]1
InChIInChI=1S/C18H22N4O3/c1-12-11-16(21-20-12)18(24)25-13(2)17(23)19-14-5-7-15(8-6-14)22-9-3-4-10-22/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,19,23)(H,20,21)/t13-/m0/s1
InChIKeyUDHFSAFPOYIWKX-ZDUSSCGKSA-N
XLogP2.50
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950100
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8860962
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 8528312
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxyacetate
CID 18286188
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-methylfuran-3-carboxylate
CID 8968505
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
CID 8612340
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
CID 7782049
[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 6-methoxypyridine-3-carboxylate
CID 71899204
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017618
(2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100506199
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 18224843

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate (CID 97196799) is [(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCCC3)cc2)n[nH]1.
What is the InChIKey of [(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is UDHFSAFPOYIWKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-11-16(21-20-12)18(24)25-13(2)17(23)19-14-5-7-15(8-6-14)22-9-3-4-10-22/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,19,23)(H,20,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate?
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 97196799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).