ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C23H32N6O3S — CID 19447669

IUPACethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=S)Nc3ccc(CC)cc3)c(C)n2)CC1
InChIInChI=1S/C23H32N6O3S/c1-5-18-7-9-19(10-8-18)24-22(33)25-20-15-29(26-16(20)3)17(4)21(30)27-11-13-28(14-12-27)23(31)32-6-2/h7-10,15,17H,5-6,11-14H2,1-4H3,(H2,24,25,33)
InChIKeyRFNIIEUYXNRKOY-UHFFFAOYSA-N
MW472.62 g/mol
LogP3.42
Rot. Bonds6

About ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19447669) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID19447669
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC Nameethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=S)Nc3ccc(CC)cc3)c(C)n2)CC1
InChIInChI=1S/C23H32N6O3S/c1-5-18-7-9-19(10-8-18)24-22(33)25-20-15-29(26-16(20)3)17(4)21(30)27-11-13-28(14-12-27)23(31)32-6-2/h7-10,15,17H,5-6,11-14H2,1-4H3,(H2,24,25,33)
InChIKeyRFNIIEUYXNRKOY-UHFFFAOYSA-N
XLogP3.42
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[4-(benzylcarbamothioylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447639
ethyl 4-[2-[4-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447642
ethyl 4-[2-[4-[[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447672
ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19340994
ethyl 4-[2-[4-[(2-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19340900
ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447690
ethyl 4-[2-[4-[(2,5-dimethylbenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341042
ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341058
ethyl 4-[2-[4-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19262146
ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19517364
2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487765
ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19449765

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19447669) is ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=S)Nc3ccc(CC)cc3)c(C)n2)CC1.
What is the InChIKey of ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is RFNIIEUYXNRKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-5-18-7-9-19(10-8-18)24-22(33)25-20-15-29(26-16(20)3)17(4)21(30)27-11-13-28(14-12-27)23(31)32-6-2/h7-10,15,17H,5-6,11-14H2,1-4H3,(H2,24,25,33).
What are the key properties of ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 472.62 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19447669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).