4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid

C13H21N3O4 — CID 104571756

IUPAC4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid
SMILESCC(C)CC(C(=O)O)c1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C13H21N3O4/c1-7(2)6-9(13(17)18)11-12(16(19)20)10(8(3)4)14-15(11)5/h7-9H,6H2,1-5H3,(H,17,18)
InChIKeyPWEUAYJIBZFIKV-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.67
Rot. Bonds6

About 4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid

4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid (PubChem CID 104571756) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid
PubChem CID104571756
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid
SMILESCC(C)CC(C(=O)O)c1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C13H21N3O4/c1-7(2)6-9(13(17)18)11-12(16(19)20)10(8(3)4)14-15(11)5/h7-9H,6H2,1-5H3,(H,17,18)
InChIKeyPWEUAYJIBZFIKV-UHFFFAOYSA-N
XLogP2.67
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid
CID 104571810
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one
CID 66012930
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66012343
5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66011378
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid
CID 66017778
N,4-dimethyl-3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-2-amine
CID 66012148
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
O-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 79426492
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol
CID 66137662
2-[methyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol
CID 66019201
1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid
CID 66019711

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid?
The IUPAC name of 4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid (CID 104571756) is 4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid is CC(C)CC(C(=O)O)c1c([N+](=O)[O-])c(C(C)C)nn1C.
What is the InChIKey of 4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid?
The InChIKey is PWEUAYJIBZFIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-7(2)6-9(13(17)18)11-12(16(19)20)10(8(3)4)14-15(11)5/h7-9H,6H2,1-5H3,(H,17,18).
What are the key properties of 4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid?
4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid is sourced from PubChem (CID 104571756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).