5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid

C19H30N4O5 — CID 122056753

IUPAC5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid
SMILESCc1nn(CCC(=O)NC(CCC(=O)O)CC2CCCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H30N4O5/c1-13-19(23(27)28)14(2)22(21-13)11-10-17(24)20-16(8-9-18(25)26)12-15-6-4-3-5-7-15/h15-16H,3-12H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyJOJVTUYVCIQENO-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.12
Rot. Bonds10

About 5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid

5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid (PubChem CID 122056753) has the molecular formula C19H30N4O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid
PubChem CID122056753
Molecular FormulaC19H30N4O5
Molecular Weight394.47 g/mol
Exact Mass394.22
IUPAC Name5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid
SMILESCc1nn(CCC(=O)NC(CCC(=O)O)CC2CCCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H30N4O5/c1-13-19(23(27)28)14(2)22(21-13)11-10-17(24)20-16(8-9-18(25)26)12-15-6-4-3-5-7-15/h15-16H,3-12H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyJOJVTUYVCIQENO-UHFFFAOYSA-N
XLogP3.12
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.12
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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Related Compounds

3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120545195
5-cyclohexyl-4-(pentanoylamino)pentanoic acid
CID 122056434
6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
CID 119220044
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
5-cyclohexyl-4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]pentanoic acid
CID 122056821
2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242165
1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 119381813
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methylpiperidin-3-yl)propanamide
CID 120575298
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119493827
5-cyclohexyl-4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]pentanoic acid
CID 122056475
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-morpholin-4-ylpropan-2-yl)propanamide
CID 19575831

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid?
The IUPAC name of 5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid (CID 122056753) is 5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for 5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid?
The canonical SMILES for 5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid is Cc1nn(CCC(=O)NC(CCC(=O)O)CC2CCCCC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid?
The InChIKey is JOJVTUYVCIQENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O5/c1-13-19(23(27)28)14(2)22(21-13)11-10-17(24)20-16(8-9-18(25)26)12-15-6-4-3-5-7-15/h15-16H,3-12H2,1-2H3,(H,20,24)(H,25,26).
What are the key properties of 5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid?
5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid has a molecular weight of 394.47 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 122056753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).