propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate

C18H28N6O2S — CID 19344757

IUPACpropan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=S)NCCCn2nc(C)cc2C)c(C(=O)OC(C)C)n1
InChIInChI=1S/C18H28N6O2S/c1-6-23-11-15(16(22-23)17(25)26-12(2)3)20-18(27)19-8-7-9-24-14(5)10-13(4)21-24/h10-12H,6-9H2,1-5H3,(H2,19,20,27)
InChIKeyDWCYWUFOPZHANA-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.66
Rot. Bonds8

About propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate

propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19344757) has the molecular formula C18H28N6O2S and a molecular weight of 392.53 g/mol. Its IUPAC name is propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate
PubChem CID19344757
Molecular FormulaC18H28N6O2S
Molecular Weight392.53 g/mol
Exact Mass392.20
IUPAC Namepropan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=S)NCCCn2nc(C)cc2C)c(C(=O)OC(C)C)n1
InChIInChI=1S/C18H28N6O2S/c1-6-23-11-15(16(22-23)17(25)26-12(2)3)20-18(27)19-8-7-9-24-14(5)10-13(4)21-24/h10-12H,6-9H2,1-5H3,(H2,19,20,27)
InChIKeyDWCYWUFOPZHANA-UHFFFAOYSA-N
XLogP2.66
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate
CID 19404584
propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate
CID 19344738
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445663
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19404429
propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404536
propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404435
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19334293
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]urea
CID 78880670
propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404377
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-N-methylpropanamide
CID 115573484

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate (CID 19344757) is propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=S)NCCCn2nc(C)cc2C)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is DWCYWUFOPZHANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2S/c1-6-23-11-15(16(22-23)17(25)26-12(2)3)20-18(27)19-8-7-9-24-14(5)10-13(4)21-24/h10-12H,6-9H2,1-5H3,(H2,19,20,27).
What are the key properties of propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 392.53 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19344757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).