1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride

C7H8ClN5O6S — CID 82914445

IUPAC1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride
SMILESCC(C(=O)NC(N)=O)n1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C7H8ClN5O6S/c1-3(6(14)10-7(9)15)12-2-4(20(8,18)19)5(11-12)13(16)17/h2-3H,1H3,(H3,9,10,14,15)
InChIKeyOQZPZOXZFYKRPA-UHFFFAOYSA-N
MW325.69 g/mol
LogP-0.53
Rot. Bonds4

About 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride

1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride (PubChem CID 82914445) has the molecular formula C7H8ClN5O6S and a molecular weight of 325.69 g/mol. Its IUPAC name is 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride
PubChem CID82914445
Molecular FormulaC7H8ClN5O6S
Molecular Weight325.69 g/mol
Exact Mass324.99
IUPAC Name1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride
SMILESCC(C(=O)NC(N)=O)n1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C7H8ClN5O6S/c1-3(6(14)10-7(9)15)12-2-4(20(8,18)19)5(11-12)13(16)17/h2-3H,1H3,(H3,9,10,14,15)
InChIKeyOQZPZOXZFYKRPA-UHFFFAOYSA-N
XLogP-0.53
TPSA167.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.69
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-Nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride
CID 82913581
2-(4-bromo-3-nitropyrazol-1-yl)-N-carbamoylpropanamide
CID 61192616
N-carbamoyl-2-(4-chloro-3-nitropyrazol-1-yl)propanamide
CID 64041706
4-(3-Amino-1-ethylpyrazol-4-yl)sulfonyl-3-methylpiperazine-2,6-dione
CID 66062663
4-(3-Amino-1-methylpyrazol-4-yl)sulfonyl-3-methylpiperazine-2,6-dione
CID 66063637
3-Nitro-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrazole-4-sulfonyl chloride
CID 82911432
1-[1-(Diethylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride
CID 82911837
1-[2-(Cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride
CID 82911838
1-[1-(Butylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride
CID 82912046
3-Nitro-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-4-sulfonyl chloride
CID 82912479
1-[2-(1-Methoxypropan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride
CID 82912480
1-[2-(2-Methylbutan-2-ylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride
CID 82912704

Frequently Asked Questions

What is the IUPAC name of 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride (CID 82914445) is 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride is CC(C(=O)NC(N)=O)n1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride?
The InChIKey is OQZPZOXZFYKRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN5O6S/c1-3(6(14)10-7(9)15)12-2-4(20(8,18)19)5(11-12)13(16)17/h2-3H,1H3,(H3,9,10,14,15).
What are the key properties of 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride?
1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride has a molecular weight of 325.69 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82914445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).