ethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate

C18H19ClF2N4O3S — CID 171806912

IUPACethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1n[nH]c(C2CCCCO2)c1-c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C18H19ClF2N4O3S/c1-2-27-18(26)23-17(29)22-16-13(9-7-10(20)14(19)11(21)8-9)15(24-25-16)12-5-3-4-6-28-12/h7-8,12H,2-6H2,1H3,(H3,22,23,24,25,26,29)
InChIKeyHBIYSUXHLYCFMX-UHFFFAOYSA-N
MW444.89 g/mol
LogP4.69
Rot. Bonds4

About ethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate

ethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate (PubChem CID 171806912) has the molecular formula C18H19ClF2N4O3S and a molecular weight of 444.89 g/mol. Its IUPAC name is ethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
PubChem CID171806912
Molecular FormulaC18H19ClF2N4O3S
Molecular Weight444.89 g/mol
Exact Mass444.08
IUPAC Nameethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1n[nH]c(C2CCCCO2)c1-c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C18H19ClF2N4O3S/c1-2-27-18(26)23-17(29)22-16-13(9-7-10(20)14(19)11(21)8-9)15(24-25-16)12-5-3-4-6-28-12/h7-8,12H,2-6H2,1H3,(H3,22,23,24,25,26,29)
InChIKeyHBIYSUXHLYCFMX-UHFFFAOYSA-N
XLogP4.69
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

8-(4-chloro-3,5-difluorophenyl)-7-(oxan-2-yl)-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806583
3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea
CID 171806591
8-(3-chloro-4,5-difluorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806637
ethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
CID 171806648
8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806673
ethyl N-[[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
CID 171806676
8-(3-chloro-4,5-difluorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806722
8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806746
8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806770
8-(4-chlorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806829
8-(4-chlorophenyl)-2-(difluoromethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806947
8-(4-chloro-3,5-difluorophenyl)-2-methylsulfinyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806988

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate (CID 171806912) is ethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1n[nH]c(C2CCCCO2)c1-c1cc(F)c(Cl)c(F)c1.
What is the InChIKey of ethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
The InChIKey is HBIYSUXHLYCFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4O3S/c1-2-27-18(26)23-17(29)22-16-13(9-7-10(20)14(19)11(21)8-9)15(24-25-16)12-5-3-4-6-28-12/h7-8,12H,2-6H2,1H3,(H3,22,23,24,25,26,29).
What are the key properties of ethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
ethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate has a molecular weight of 444.89 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate is sourced from PubChem (CID 171806912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).