[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

C18H21ClN4O5 — CID 46673272

IUPAC[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)OC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H21ClN4O5/c1-10-14(11(2)22(4)21-10)6-8-17(24)28-12(3)18(25)20-16-9-13(23(26)27)5-7-15(16)19/h5,7,9,12H,6,8H2,1-4H3,(H,20,25)
InChIKeyPJPSCFJNQFVWIJ-UHFFFAOYSA-N
MW408.84 g/mol
LogP3.10
Rot. Bonds7

About [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (PubChem CID 46673272) has the molecular formula C18H21ClN4O5 and a molecular weight of 408.84 g/mol. Its IUPAC name is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
PubChem CID46673272
Molecular FormulaC18H21ClN4O5
Molecular Weight408.84 g/mol
Exact Mass408.12
IUPAC Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)OC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H21ClN4O5/c1-10-14(11(2)22(4)21-10)6-8-17(24)28-12(3)18(25)20-16-9-13(23(26)27)5-7-15(16)19/h5,7,9,12H,6,8H2,1-4H3,(H,20,25)
InChIKeyPJPSCFJNQFVWIJ-UHFFFAOYSA-N
XLogP3.10
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 55373512
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55476637
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869324
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4019087
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
CID 5128347
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide
CID 19568568
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 5114611
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4527386
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515304
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 18229686
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (CID 46673272) is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.
What is the SMILES notation for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The canonical SMILES for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is Cc1nn(C)c(C)c1CCC(=O)OC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The InChIKey is PJPSCFJNQFVWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O5/c1-10-14(11(2)22(4)21-10)6-8-17(24)28-12(3)18(25)20-16-9-13(23(26)27)5-7-15(16)19/h5,7,9,12H,6,8H2,1-4H3,(H,20,25).
What are the key properties of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate has a molecular weight of 408.84 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is sourced from PubChem (CID 46673272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).