1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

C13H18N4O5 — CID 120544470

IUPAC1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H18N4O5/c18-11(8-16-7-10(6-15-16)17(21)22)14-9-13(12(19)20)4-2-1-3-5-13/h6-7H,1-5,8-9H2,(H,14,18)(H,19,20)
InChIKeyIQNOMCBVRQFONG-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.94
Rot. Bonds6

About 1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544470) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544470
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H18N4O5/c18-11(8-16-7-10(6-15-16)17(21)22)14-9-13(12(19)20)4-2-1-3-5-13/h6-7H,1-5,8-9H2,(H,14,18)(H,19,20)
InChIKeyIQNOMCBVRQFONG-UHFFFAOYSA-N
XLogP0.94
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.94
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'}

Analyze 1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19516008
N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 122152287
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115460265
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369467
N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 104630428
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
1-[[[2-(triazol-1-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 113309078
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 62527735

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 120544470) is 1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(Cn1cc([N+](=O)[O-])cn1)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IQNOMCBVRQFONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5/c18-11(8-16-7-10(6-15-16)17(21)22)14-9-13(12(19)20)4-2-1-3-5-13/h6-7H,1-5,8-9H2,(H,14,18)(H,19,20).
What are the key properties of 1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).