[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate

C23H19ClN4O4 — CID 51925163

IUPAC[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@H](C)C(=O)Nc2cccnc2Cl)o1
InChIInChI=1S/C23H19ClN4O4/c1-14-10-11-19(31-14)20-17(13-28(27-20)16-7-4-3-5-8-16)23(30)32-15(2)22(29)26-18-9-6-12-25-21(18)24/h3-13,15H,1-2H3,(H,26,29)/t15-/m1/s1
InChIKeyXGLLILQGDOSUQF-OAHLLOKOSA-N
MW450.88 g/mol
LogP4.67
Rot. Bonds6

About [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate

[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate (PubChem CID 51925163) has the molecular formula C23H19ClN4O4 and a molecular weight of 450.88 g/mol. Its IUPAC name is [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate
PubChem CID51925163
Molecular FormulaC23H19ClN4O4
Molecular Weight450.88 g/mol
Exact Mass450.11
IUPAC Name[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@H](C)C(=O)Nc2cccnc2Cl)o1
InChIInChI=1S/C23H19ClN4O4/c1-14-10-11-19(31-14)20-17(13-28(27-20)16-7-4-3-5-8-16)23(30)32-15(2)22(29)26-18-9-6-12-25-21(18)24/h3-13,15H,1-2H3,(H,26,29)/t15-/m1/s1
InChIKeyXGLLILQGDOSUQF-OAHLLOKOSA-N
XLogP4.67
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 55553622
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953179
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 46619978
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 4238806
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11936026
methyl 4-chloro-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 55338476
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888887
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-amino-3-chlorobenzoate
CID 24531329
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 5021411
N-(3-methylbutyl)-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 31435539
3-(5-methylfuran-2-yl)-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide
CID 31279912
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 9384583

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate (CID 51925163) is [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@H](C)C(=O)Nc2cccnc2Cl)o1.
What is the InChIKey of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is XGLLILQGDOSUQF-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H19ClN4O4/c1-14-10-11-19(31-14)20-17(13-28(27-20)16-7-4-3-5-8-16)23(30)32-15(2)22(29)26-18-9-6-12-25-21(18)24/h3-13,15H,1-2H3,(H,26,29)/t15-/m1/s1.
What are the key properties of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate?
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 450.88 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 51925163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).