ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide

C18H21F3N4O3S — CID 171806907

IUPACethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide
SMILESCCOC(=O)Nc1n[nH]c(C2CCCCO2)c1-c1cc(F)c(F)c(F)c1.NC=S
InChIInChI=1S/C17H18F3N3O3.CH3NS/c1-2-25-17(24)21-16-13(9-7-10(18)14(20)11(19)8-9)15(22-23-16)12-5-3-4-6-26-12;2-1-3/h7-8,12H,2-6H2,1H3,(H2,21,22,23,24);1H,(H2,2,3)
InChIKeyYMHKMQXJJVORCM-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.21
Rot. Bonds4

About ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide

ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide (PubChem CID 171806907) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide.

Molecular Properties

Compound Nameethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide
PubChem CID171806907
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Nameethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide
SMILESCCOC(=O)Nc1n[nH]c(C2CCCCO2)c1-c1cc(F)c(F)c(F)c1.NC=S
InChIInChI=1S/C17H18F3N3O3.CH3NS/c1-2-25-17(24)21-16-13(9-7-10(18)14(20)11(19)8-9)15(22-23-16)12-5-3-4-6-26-12;2-1-3/h7-8,12H,2-6H2,1H3,(H2,21,22,23,24);1H,(H2,2,3)
InChIKeyYMHKMQXJJVORCM-UHFFFAOYSA-N
XLogP4.21
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide?
The IUPAC name of ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide (CID 171806907) is ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide.
What is the SMILES notation for ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide?
The canonical SMILES for ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide is CCOC(=O)Nc1n[nH]c(C2CCCCO2)c1-c1cc(F)c(F)c(F)c1.NC=S.
What is the InChIKey of ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide?
The InChIKey is YMHKMQXJJVORCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3.CH3NS/c1-2-25-17(24)21-16-13(9-7-10(18)14(20)11(19)8-9)15(22-23-16)12-5-3-4-6-26-12;2-1-3/h7-8,12H,2-6H2,1H3,(H2,21,22,23,24);1H,(H2,2,3).
What are the key properties of ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide?
ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide has a molecular weight of 430.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide is sourced from PubChem (CID 171806907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).