2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C10H14N4O6S — CID 103079385

IUPAC2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCn1cc([N+](=O)[O-])c(N2CCS(=O)(=O)CC2CC(=O)O)n1
InChIInChI=1S/C10H14N4O6S/c1-12-5-8(14(17)18)10(11-12)13-2-3-21(19,20)6-7(13)4-9(15)16/h5,7H,2-4,6H2,1H3,(H,15,16)
InChIKeyNFSFWVCQJUUJQW-UHFFFAOYSA-N
MW318.31 g/mol
LogP-0.59
Rot. Bonds4

About 2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 103079385) has the molecular formula C10H14N4O6S and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID103079385
Molecular FormulaC10H14N4O6S
Molecular Weight318.31 g/mol
Exact Mass318.06
IUPAC Name2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCn1cc([N+](=O)[O-])c(N2CCS(=O)(=O)CC2CC(=O)O)n1
InChIInChI=1S/C10H14N4O6S/c1-12-5-8(14(17)18)10(11-12)13-2-3-21(19,20)6-7(13)4-9(15)16/h5,7H,2-4,6H2,1H3,(H,15,16)
InChIKeyNFSFWVCQJUUJQW-UHFFFAOYSA-N
XLogP-0.59
TPSA135.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid with MolForge

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Related Compounds

2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80514936
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 83094714
[1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidin-2-yl]methanamine
CID 103080353
2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 104605984
2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid
CID 103079255
[4-methyl-1-(1-methyl-4-nitropyrazol-3-yl)piperidin-2-yl]methanamine
CID 103442244
2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80747251
2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518663
3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde
CID 174813565
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
CID 103080502
2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516881
[1-(1-methyl-4-nitropyrazol-3-yl)azetidin-3-yl]methanol
CID 103080430

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 103079385) is 2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is Cn1cc([N+](=O)[O-])c(N2CCS(=O)(=O)CC2CC(=O)O)n1.
What is the InChIKey of 2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is NFSFWVCQJUUJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O6S/c1-12-5-8(14(17)18)10(11-12)13-2-3-21(19,20)6-7(13)4-9(15)16/h5,7H,2-4,6H2,1H3,(H,15,16).
What are the key properties of 2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 318.31 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 103079385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).