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

C9H13N3O4S — CID 64913929

IUPAC3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
SMILESCc1nn(C)c(SCC(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O4S/c1-5(9(13)14)4-17-8-7(12(15)16)6(2)10-11(8)3/h5H,4H2,1-3H3,(H,13,14)
InChIKeyRPQVDTNCWAMILP-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.45
Rot. Bonds5

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

3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid (PubChem CID 64913929) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
PubChem CID64913929
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
SMILESCc1nn(C)c(SCC(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O4S/c1-5(9(13)14)4-17-8-7(12(15)16)6(2)10-11(8)3/h5H,4H2,1-3H3,(H,13,14)
InChIKeyRPQVDTNCWAMILP-UHFFFAOYSA-N
XLogP1.45
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
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-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol
CID 103704751
methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate
CID 66113787
(3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one
CID 95974548
(2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid
CID 107775158
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid
CID 66017778
2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid
CID 104571810
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol
CID 79682076
(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361152
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid
CID 66013162
3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol
CID 79682954
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid
CID 66113919
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid (CID 64913929) is 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid is Cc1nn(C)c(SCC(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid?
The InChIKey is RPQVDTNCWAMILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-5(9(13)14)4-17-8-7(12(15)16)6(2)10-11(8)3/h5H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid?
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid has a molecular weight of 259.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 64913929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).