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

C17H18F3N3O3 — CID 171806908

IUPACethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate
SMILESCCOC(=O)Nc1n[nH]c(C2CCCCO2)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H18F3N3O3/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/h7-8,12H,2-6H2,1H3,(H2,21,22,23,24)
InChIKeyHXYBJPUKZUKHFV-UHFFFAOYSA-N
MW369.34 g/mol
LogP4.30
Rot. Bonds4

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

ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate (PubChem CID 171806908) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate
PubChem CID171806908
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Nameethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate
SMILESCCOC(=O)Nc1n[nH]c(C2CCCCO2)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H18F3N3O3/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/h7-8,12H,2-6H2,1H3,(H2,21,22,23,24)
InChIKeyHXYBJPUKZUKHFV-UHFFFAOYSA-N
XLogP4.30
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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?
The IUPAC name of ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate (CID 171806908) is ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate.
What is the SMILES notation for ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate?
The canonical SMILES for ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate is CCOC(=O)Nc1n[nH]c(C2CCCCO2)c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate?
The InChIKey is HXYBJPUKZUKHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/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/h7-8,12H,2-6H2,1H3,(H2,21,22,23,24).
What are the key properties of ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate?
ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate has a molecular weight of 369.34 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 171806908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).