2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid

C11H17N3O4 — CID 104571810

IUPAC2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid
SMILESCc1nn(C)c(C(CC(C)C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4/c1-6(2)5-8(11(15)16)10-9(14(17)18)7(3)12-13(10)4/h6,8H,5H2,1-4H3,(H,15,16)
InChIKeyYCPNRQUCEIZCOD-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.85
Rot. Bonds5

About 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid

2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid (PubChem CID 104571810) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid
PubChem CID104571810
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid
SMILESCc1nn(C)c(C(CC(C)C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4/c1-6(2)5-8(11(15)16)10-9(14(17)18)7(3)12-13(10)4/h6,8H,5H2,1-4H3,(H,15,16)
InChIKeyYCPNRQUCEIZCOD-UHFFFAOYSA-N
XLogP1.85
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.85
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'}

Analyze 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic 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

4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid
CID 104571756
(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361152
3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol
CID 63201638
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 64913929
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid
CID 60828547
3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine
CID 63198351
(1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate
CID 70473634
2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
CID 45156993
5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole
CID 66028056
4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
CID 104571787
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol
CID 103704751
N,1,3-trimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine
CID 133276802

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid?
The IUPAC name of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid (CID 104571810) is 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid is Cc1nn(C)c(C(CC(C)C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid?
The InChIKey is YCPNRQUCEIZCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-6(2)5-8(11(15)16)10-9(14(17)18)7(3)12-13(10)4/h6,8H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid?
2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid has a molecular weight of 255.27 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid is sourced from PubChem (CID 104571810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).