(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide

C16H20N4O4 — CID 40674507

IUPAC(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide
SMILESCC[C@@H](C)n1nccc1NC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N4O4/c1-4-11(2)19-15(9-10-17-19)18-16(21)12(3)24-14-7-5-13(6-8-14)20(22)23/h5-12H,4H2,1-3H3,(H,18,21)/t11-,12-/m1/s1
InChIKeyOHURKHPSTWLKGR-VXGBXAGGSA-N
MW332.36 g/mol
LogP3.17
Rot. Bonds7

About (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide

(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide (PubChem CID 40674507) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide
PubChem CID40674507
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide
SMILESCC[C@@H](C)n1nccc1NC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N4O4/c1-4-11(2)19-15(9-10-17-19)18-16(21)12(3)24-14-7-5-13(6-8-14)20(22)23/h5-12H,4H2,1-3H3,(H,18,21)/t11-,12-/m1/s1
InChIKeyOHURKHPSTWLKGR-VXGBXAGGSA-N
XLogP3.17
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
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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Related Compounds

[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852475
N-(2-butan-2-ylpyrazol-3-yl)-2-methoxypropanamide
CID 87023937
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
N-ethyl-2-(4-nitrophenoxy)propanamide
CID 4951333
N-[4-(diethylamino)phenyl]-2-(4-nitrophenoxy)propanamide
CID 4951209
(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632168
(2S)-2-[(2-nitro-3-pyridinyl)oxy]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8644554
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
2-(4-ethoxyphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53267146
N-(2-butan-2-ylpyrazol-3-yl)-4-methoxybenzamide
CID 56725907
N'-(3-ethoxypropanoyl)-2-(4-nitrophenoxy)propanehydrazide
CID 17357947

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide?
The IUPAC name of (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide (CID 40674507) is (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide.
What is the SMILES notation for (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide?
The canonical SMILES for (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide is CC[C@@H](C)n1nccc1NC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide?
The InChIKey is OHURKHPSTWLKGR-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-4-11(2)19-15(9-10-17-19)18-16(21)12(3)24-14-7-5-13(6-8-14)20(22)23/h5-12H,4H2,1-3H3,(H,18,21)/t11-,12-/m1/s1.
What are the key properties of (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide?
(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide has a molecular weight of 332.36 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide is sourced from PubChem (CID 40674507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).