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

C19H24Cl3N5O2S — CID 92643867

IUPACN-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide
SMILESCCCCC(=O)N[C@H](NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C19H24Cl3N5O2S/c1-4-5-11-14(28)23-17(19(20,21)22)25-18(30)24-15-12(2)26(3)27(16(15)29)13-9-7-6-8-10-13/h6-10,17H,4-5,11H2,1-3H3,(H,23,28)(H2,24,25,30)/t17-/m1/s1
InChIKeyZIKCALFIWGSRSI-QGZVFWFLSA-N
MW492.86 g/mol
LogP3.77
Rot. Bonds7

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

N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide (PubChem CID 92643867) has the molecular formula C19H24Cl3N5O2S and a molecular weight of 492.86 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide
PubChem CID92643867
Molecular FormulaC19H24Cl3N5O2S
Molecular Weight492.86 g/mol
Exact Mass491.07
IUPAC NameN-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide
SMILESCCCCC(=O)N[C@H](NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C19H24Cl3N5O2S/c1-4-5-11-14(28)23-17(19(20,21)22)25-18(30)24-15-12(2)26(3)27(16(15)29)13-9-7-6-8-10-13/h6-10,17H,4-5,11H2,1-3H3,(H,23,28)(H2,24,25,30)/t17-/m1/s1
InChIKeyZIKCALFIWGSRSI-QGZVFWFLSA-N
XLogP3.77
TPSA80.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.86
LogP ≤ 53.77
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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Related Compounds

N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1048539
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide
CID 1132266
4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide
CID 1132282
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)dodecanamide
CID 4117225
1-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea
CID 23796444
2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide
CID 3096956
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide
CID 18839265

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide (CID 92643867) is N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide is CCCCC(=O)N[C@H](NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide?
The InChIKey is ZIKCALFIWGSRSI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H24Cl3N5O2S/c1-4-5-11-14(28)23-17(19(20,21)22)25-18(30)24-15-12(2)26(3)27(16(15)29)13-9-7-6-8-10-13/h6-10,17H,4-5,11H2,1-3H3,(H,23,28)(H2,24,25,30)/t17-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide?
N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide has a molecular weight of 492.86 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide is sourced from PubChem (CID 92643867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).