2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid

C16H24N4O5 — CID 120545195

IUPAC2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
SMILESCc1nn(CCC(=O)NC2(C)CCCCC2C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O5/c1-10-14(20(24)25)11(2)19(18-10)9-7-13(21)17-16(3)8-5-4-6-12(16)15(22)23/h12H,4-9H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyDQTPLSMFJQZLGP-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.95
Rot. Bonds6

About 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid

2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120545195) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID120545195
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Name2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
SMILESCc1nn(CCC(=O)NC2(C)CCCCC2C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O5/c1-10-14(20(24)25)11(2)19(18-10)9-7-13(21)17-16(3)8-5-4-6-12(16)15(22)23/h12H,4-9H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyDQTPLSMFJQZLGP-UHFFFAOYSA-N
XLogP1.95
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.95
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

2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120546386
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid
CID 122056753
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methylpiperidin-3-yl)propanamide
CID 120575298
2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120545841
2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242165
2-methyl-2-[3-(2-methylpyrazol-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120546524
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119652196
6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
CID 119220044
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119493827
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid (CID 120545195) is 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid is Cc1nn(CCC(=O)NC2(C)CCCCC2C(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is DQTPLSMFJQZLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5/c1-10-14(20(24)25)11(2)19(18-10)9-7-13(21)17-16(3)8-5-4-6-12(16)15(22)23/h12H,4-9H2,1-3H3,(H,17,21)(H,22,23).
What are the key properties of 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).