(2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide

C17H20N4O4 — CID 99782280

IUPAC(2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide
SMILESCC[C@@H]1C[C@H](C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)CCO1
InChIInChI=1S/C17H20N4O4/c1-2-14-9-12(6-7-25-14)17(22)18-16-10-15(19-20-16)11-4-3-5-13(8-11)21(23)24/h3-5,8,10,12,14H,2,6-7,9H2,1H3,(H2,18,19,20,22)/t12-,14-/m1/s1
InChIKeyVADUOIWFKOFJIG-TZMCWYRMSA-N
MW344.37 g/mol
LogP3.13
Rot. Bonds5

About (2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide

(2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide (PubChem CID 99782280) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name(2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide
PubChem CID99782280
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name(2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide
SMILESCC[C@@H]1C[C@H](C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)CCO1
InChIInChI=1S/C17H20N4O4/c1-2-14-9-12(6-7-25-14)17(22)18-16-10-15(19-20-16)11-4-3-5-13(8-11)21(23)24/h3-5,8,10,12,14H,2,6-7,9H2,1H3,(H2,18,19,20,22)/t12-,14-/m1/s1
InChIKeyVADUOIWFKOFJIG-TZMCWYRMSA-N
XLogP3.13
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide
CID 120634843
N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]acetamide
CID 71934897
(2R,4R)-2-ethyl-N-pyrazin-2-yloxane-4-carboxamide
CID 97309238
3-(2-ethoxyphenyl)-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]propanamide
CID 47089412
2-(3-nitrophenyl)-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)acetamide
CID 75422980
tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate
CID 47089411
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate
CID 166264327
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide
CID 97077643
N-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide
CID 24505642
1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 95284329
N-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidine-4-carboxamide
CID 110471886

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide?
The IUPAC name of (2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide (CID 99782280) is (2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide.
What is the SMILES notation for (2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide?
The canonical SMILES for (2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide is CC[C@@H]1C[C@H](C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)CCO1.
What is the InChIKey of (2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide?
The InChIKey is VADUOIWFKOFJIG-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-2-14-9-12(6-7-25-14)17(22)18-16-10-15(19-20-16)11-4-3-5-13(8-11)21(23)24/h3-5,8,10,12,14H,2,6-7,9H2,1H3,(H2,18,19,20,22)/t12-,14-/m1/s1.
What are the key properties of (2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide?
(2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 99782280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).