1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid

C18H20N4O5 — CID 122109410

IUPAC1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)N1CCC(n2cc(C(=O)O)cn2)CC1
InChIInChI=1S/C18H20N4O5/c1-11-7-12(2)16(22(26)27)8-15(11)17(23)20-5-3-14(4-6-20)21-10-13(9-19-21)18(24)25/h7-10,14H,3-6H2,1-2H3,(H,24,25)
InChIKeyNUGJLWYOIILGNP-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.58
Rot. Bonds4

About 1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid

1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid (PubChem CID 122109410) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid
PubChem CID122109410
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)N1CCC(n2cc(C(=O)O)cn2)CC1
InChIInChI=1S/C18H20N4O5/c1-11-7-12(2)16(22(26)27)8-15(11)17(23)20-5-3-14(4-6-20)21-10-13(9-19-21)18(24)25/h7-10,14H,3-6H2,1-2H3,(H,24,25)
InChIKeyNUGJLWYOIILGNP-UHFFFAOYSA-N
XLogP2.58
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid (CID 122109410) is 1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid is Cc1cc(C)c([N+](=O)[O-])cc1C(=O)N1CCC(n2cc(C(=O)O)cn2)CC1.
What is the InChIKey of 1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid?
The InChIKey is NUGJLWYOIILGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-11-7-12(2)16(22(26)27)8-15(11)17(23)20-5-3-14(4-6-20)21-10-13(9-19-21)18(24)25/h7-10,14H,3-6H2,1-2H3,(H,24,25).
What are the key properties of 1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid?
1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid has a molecular weight of 372.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethyl-5-nitrobenzoyl)piperidin-4-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 122109410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).