4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid

C13H20N4O4 — CID 66013550

IUPAC4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H20N4O4/c1-3-16-12(11(17(20)21)8(2)15-16)14-10-6-4-9(5-7-10)13(18)19/h9-10,14H,3-7H2,1-2H3,(H,18,19)
InChIKeyCJNVHNXECVRQDK-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.17
Rot. Bonds5

About 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid

4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 66013550) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID66013550
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H20N4O4/c1-3-16-12(11(17(20)21)8(2)15-16)14-10-6-4-9(5-7-10)13(18)19/h9-10,14H,3-7H2,1-2H3,(H,18,19)
InChIKeyCJNVHNXECVRQDK-UHFFFAOYSA-N
XLogP2.17
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
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 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid (CID 66013550) is 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid is CCn1nc(C)c([N+](=O)[O-])c1NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is CJNVHNXECVRQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-3-16-12(11(17(20)21)8(2)15-16)14-10-6-4-9(5-7-10)13(18)19/h9-10,14H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid?
4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66013550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).