4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid

C12H18N4O5 — CID 66012514

IUPAC4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid
SMILESCCCn1nc(C)c([N+](=O)[O-])c1N1CCOCC1C(=O)O
InChIInChI=1S/C12H18N4O5/c1-3-4-15-11(10(16(19)20)8(2)13-15)14-5-6-21-7-9(14)12(17)18/h9H,3-7H2,1-2H3,(H,17,18)
InChIKeyKRCCIWWOKCKFIA-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.80
Rot. Bonds5

About 4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid

4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid (PubChem CID 66012514) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid
PubChem CID66012514
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid
SMILESCCCn1nc(C)c([N+](=O)[O-])c1N1CCOCC1C(=O)O
InChIInChI=1S/C12H18N4O5/c1-3-4-15-11(10(16(19)20)8(2)13-15)14-5-6-21-7-9(14)12(17)18/h9H,3-7H2,1-2H3,(H,17,18)
InChIKeyKRCCIWWOKCKFIA-UHFFFAOYSA-N
XLogP0.80
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[5-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholin-2-yl]methanol
CID 81209310
3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol
CID 114680906
1-[1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66028595
1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid
CID 66029582
4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol
CID 107407478
4-(4-amino-1-ethyl-3-methylpyrazol-5-yl)morpholine-3-carboxamide
CID 83101182
4-(3-methylpyrazin-2-yl)morpholine-3-carboxylic acid
CID 83064675
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999
4-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]-N-propylmorpholine-3-carboxamide
CID 83101398
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol
CID 106837306
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
CID 66012841
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid?
The IUPAC name of 4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid (CID 66012514) is 4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid is CCCn1nc(C)c([N+](=O)[O-])c1N1CCOCC1C(=O)O.
What is the InChIKey of 4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid?
The InChIKey is KRCCIWWOKCKFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-3-4-15-11(10(16(19)20)8(2)13-15)14-5-6-21-7-9(14)12(17)18/h9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid?
4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid is sourced from PubChem (CID 66012514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).