[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate

C19H18N4O6S — CID 3254086

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCc1c(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])s2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18N4O6S/c1-11-16(18(25)22(21(11)3)13-7-5-4-6-8-13)20-17(24)12(2)29-19(26)14-9-10-15(30-14)23(27)28/h4-10,12H,1-3H3,(H,20,24)
InChIKeyVTUYVKHRYKFKCV-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.64
Rot. Bonds6

About [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (PubChem CID 3254086) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
PubChem CID3254086
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCc1c(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])s2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18N4O6S/c1-11-16(18(25)22(21(11)3)13-7-5-4-6-8-13)20-17(24)12(2)29-19(26)14-9-10-15(30-14)23(27)28/h4-10,12H,1-3H3,(H,20,24)
InChIKeyVTUYVKHRYKFKCV-UHFFFAOYSA-N
XLogP2.64
TPSA125.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (CID 3254086) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is Cc1c(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])s2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The InChIKey is VTUYVKHRYKFKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c1-11-16(18(25)22(21(11)3)13-7-5-4-6-8-13)20-17(24)12(2)29-19(26)14-9-10-15(30-14)23(27)28/h4-10,12H,1-3H3,(H,20,24).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate has a molecular weight of 430.44 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 3254086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).