6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid

C14H22N4O5 — CID 119220044

IUPAC6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
SMILESCc1nn(CCC(=O)NCCCCCC(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O5/c1-10-14(18(22)23)11(2)17(16-10)9-7-12(19)15-8-5-3-4-6-13(20)21/h3-9H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyBGPQPEONPLHOHQ-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.56
Rot. Bonds10

About 6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid

6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid (PubChem CID 119220044) has the molecular formula C14H22N4O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
PubChem CID119220044
Molecular FormulaC14H22N4O5
Molecular Weight326.35 g/mol
Exact Mass326.16
IUPAC Name6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
SMILESCc1nn(CCC(=O)NCCCCCC(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O5/c1-10-14(18(22)23)11(2)17(16-10)9-7-12(19)15-8-5-3-4-6-13(20)21/h3-9H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyBGPQPEONPLHOHQ-UHFFFAOYSA-N
XLogP1.56
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242165
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557958
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-hydroxyphenyl)propyl]propanamide
CID 56792528
5-(3,5-dimethyl-4-nitropyrazol-1-yl)pentanehydrazide
CID 63577216
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149
6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid
CID 66012370
3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid
CID 119191397
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515769
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2,3-dimethylbutyl)propanamide
CID 111484049

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid?
The IUPAC name of 6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid (CID 119220044) is 6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid?
The canonical SMILES for 6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid is Cc1nn(CCC(=O)NCCCCCC(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid?
The InChIKey is BGPQPEONPLHOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O5/c1-10-14(18(22)23)11(2)17(16-10)9-7-12(19)15-8-5-3-4-6-13(20)21/h3-9H2,1-2H3,(H,15,19)(H,20,21).
What are the key properties of 6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid?
6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid has a molecular weight of 326.35 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 119220044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).