1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one

C14H22N4O4 — CID 95380674

IUPAC1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC(C)C[C@@H]1COCCN1C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H22N4O4/c1-11(2)7-12-10-22-6-5-17(12)14(19)3-4-16-9-13(8-15-16)18(20)21/h8-9,11-12H,3-7,10H2,1-2H3/t12-/m1/s1
InChIKeyVXWKOUDOBRESPZ-GFCCVEGCSA-N
MW310.35 g/mol
LogP1.45
Rot. Bonds6

About 1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one

1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 95380674) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID95380674
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC(C)C[C@@H]1COCCN1C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H22N4O4/c1-11(2)7-12-10-22-6-5-17(12)14(19)3-4-16-9-13(8-15-16)18(20)21/h8-9,11-12H,3-7,10H2,1-2H3/t12-/m1/s1
InChIKeyVXWKOUDOBRESPZ-GFCCVEGCSA-N
XLogP1.45
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.45
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 1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one (CID 95380674) is 1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one is CC(C)C[C@@H]1COCCN1C(=O)CCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is VXWKOUDOBRESPZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-11(2)7-12-10-22-6-5-17(12)14(19)3-4-16-9-13(8-15-16)18(20)21/h8-9,11-12H,3-7,10H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 310.35 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 95380674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).