2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine

C16H18F2N4O3 — CID 133441393

IUPAC2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine
SMILESCCc1nn(C)c(N2CCOC(c3ccc(F)c(F)c3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18F2N4O3/c1-3-13-15(22(23)24)16(20(2)19-13)21-6-7-25-14(9-21)10-4-5-11(17)12(18)8-10/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyXSNLCTZVSNPESQ-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.75
Rot. Bonds4

About 2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine

2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine (PubChem CID 133441393) has the molecular formula C16H18F2N4O3 and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine
PubChem CID133441393
Molecular FormulaC16H18F2N4O3
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine
SMILESCCc1nn(C)c(N2CCOC(c3ccc(F)c(F)c3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18F2N4O3/c1-3-13-15(22(23)24)16(20(2)19-13)21-6-7-25-14(9-21)10-4-5-11(17)12(18)8-10/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyXSNLCTZVSNPESQ-UHFFFAOYSA-N
XLogP2.75
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine?
The IUPAC name of 2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine (CID 133441393) is 2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine?
The canonical SMILES for 2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine is CCc1nn(C)c(N2CCOC(c3ccc(F)c(F)c3)C2)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine?
The InChIKey is XSNLCTZVSNPESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O3/c1-3-13-15(22(23)24)16(20(2)19-13)21-6-7-25-14(9-21)10-4-5-11(17)12(18)8-10/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of 2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine?
2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine has a molecular weight of 352.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)morpholine is sourced from PubChem (CID 133441393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).