3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid

C15H16N4O5 — CID 141477381

IUPAC3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C15H16N4O5/c1-10-12(15(20)21)9-18(16-10)11-2-3-13(14(8-11)19(22)23)17-4-6-24-7-5-17/h2-3,8-9H,4-7H2,1H3,(H,20,21)
InChIKeyOZKWXPZCKCZNFO-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.62
Rot. Bonds4

About 3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid

3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid (PubChem CID 141477381) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid
PubChem CID141477381
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C15H16N4O5/c1-10-12(15(20)21)9-18(16-10)11-2-3-13(14(8-11)19(22)23)17-4-6-24-7-5-17/h2-3,8-9H,4-7H2,1H3,(H,20,21)
InChIKeyOZKWXPZCKCZNFO-UHFFFAOYSA-N
XLogP1.62
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid (CID 141477381) is 3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid is Cc1nn(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1C(=O)O.
What is the InChIKey of 3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid?
The InChIKey is OZKWXPZCKCZNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-10-12(15(20)21)9-18(16-10)11-2-3-13(14(8-11)19(22)23)17-4-6-24-7-5-17/h2-3,8-9H,4-7H2,1H3,(H,20,21).
What are the key properties of 3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid?
3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid has a molecular weight of 332.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 141477381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).