N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide

C17H20Cl3N5O2S — CID 2830531

IUPACN-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide
SMILESCCC(=O)NC(NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C17H20Cl3N5O2S/c1-4-12(26)21-15(17(18,19)20)23-16(28)22-13-10(2)24(3)25(14(13)27)11-8-6-5-7-9-11/h5-9,15H,4H2,1-3H3,(H,21,26)(H2,22,23,28)
InChIKeyHRKJWPNXWYFFIE-UHFFFAOYSA-N
MW464.81 g/mol
LogP2.99
Rot. Bonds5

About N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide

N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide (PubChem CID 2830531) has the molecular formula C17H20Cl3N5O2S and a molecular weight of 464.81 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide
PubChem CID2830531
Molecular FormulaC17H20Cl3N5O2S
Molecular Weight464.81 g/mol
Exact Mass463.04
IUPAC NameN-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide
SMILESCCC(=O)NC(NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C17H20Cl3N5O2S/c1-4-12(26)21-15(17(18,19)20)23-16(28)22-13-10(2)24(3)25(14(13)27)11-8-6-5-7-9-11/h5-9,15H,4H2,1-3H3,(H,21,26)(H2,22,23,28)
InChIKeyHRKJWPNXWYFFIE-UHFFFAOYSA-N
XLogP2.99
TPSA80.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.81
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide (CID 2830531) is N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide is CCC(=O)NC(NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide?
The InChIKey is HRKJWPNXWYFFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl3N5O2S/c1-4-12(26)21-15(17(18,19)20)23-16(28)22-13-10(2)24(3)25(14(13)27)11-8-6-5-7-9-11/h5-9,15H,4H2,1-3H3,(H,21,26)(H2,22,23,28).
What are the key properties of N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide?
N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide has a molecular weight of 464.81 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide is sourced from PubChem (CID 2830531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).