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

C22H30N6O4S — CID 19447642

IUPACethyl 4-[2-[4-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=S)Nc3ccccc3OC)c(C)n2)CC1
InChIInChI=1S/C22H30N6O4S/c1-5-32-22(30)27-12-10-26(11-13-27)20(29)16(3)28-14-18(15(2)25-28)24-21(33)23-17-8-6-7-9-19(17)31-4/h6-9,14,16H,5,10-13H2,1-4H3,(H2,23,24,33)
InChIKeyKSOVSBIJFKAICJ-UHFFFAOYSA-N
MW474.59 g/mol
LogP2.87
Rot. Bonds6

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

ethyl 4-[2-[4-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19447642) has the molecular formula C22H30N6O4S and a molecular weight of 474.59 g/mol. Its IUPAC name is ethyl 4-[2-[4-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID19447642
Molecular FormulaC22H30N6O4S
Molecular Weight474.59 g/mol
Exact Mass474.20
IUPAC Nameethyl 4-[2-[4-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=S)Nc3ccccc3OC)c(C)n2)CC1
InChIInChI=1S/C22H30N6O4S/c1-5-32-22(30)27-12-10-26(11-13-27)20(29)16(3)28-14-18(15(2)25-28)24-21(33)23-17-8-6-7-9-19(17)31-4/h6-9,14,16H,5,10-13H2,1-4H3,(H2,23,24,33)
InChIKeyKSOVSBIJFKAICJ-UHFFFAOYSA-N
XLogP2.87
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447669
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-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19340994
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-[4-[(2,5-dimethylbenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341042
ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19517364
ethyl 4-[2-[4-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19262146
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-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341094
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-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19447642) is ethyl 4-[2-[4-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=S)Nc3ccccc3OC)c(C)n2)CC1.
What is the InChIKey of ethyl 4-[2-[4-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is KSOVSBIJFKAICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-5-32-22(30)27-12-10-26(11-13-27)20(29)16(3)28-14-18(15(2)25-28)24-21(33)23-17-8-6-7-9-19(17)31-4/h6-9,14,16H,5,10-13H2,1-4H3,(H2,23,24,33).
What are the key properties of ethyl 4-[2-[4-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 474.59 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19447642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).