1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide

C11H18N4O4S — CID 115371492

IUPAC1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide
SMILESCC1CC(C)CC(n2cc(S(N)(=O)=O)c([N+](=O)[O-])n2)C1
InChIInChI=1S/C11H18N4O4S/c1-7-3-8(2)5-9(4-7)14-6-10(20(12,18)19)11(13-14)15(16)17/h6-9H,3-5H2,1-2H3,(H2,12,18,19)
InChIKeyHEALYSXXQRKMRQ-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.44
Rot. Bonds3

About 1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide

1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide (PubChem CID 115371492) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide
PubChem CID115371492
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide
SMILESCC1CC(C)CC(n2cc(S(N)(=O)=O)c([N+](=O)[O-])n2)C1
InChIInChI=1S/C11H18N4O4S/c1-7-3-8(2)5-9(4-7)14-6-10(20(12,18)19)11(13-14)15(16)17/h6-9H,3-5H2,1-2H3,(H2,12,18,19)
InChIKeyHEALYSXXQRKMRQ-UHFFFAOYSA-N
XLogP1.44
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.44
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

4-bromo-1-cyclopropyl-3-nitropyrazole
CID 170903667
1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride
CID 115371429
1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide
CID 115371508
3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide
CID 107889722
3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
CID 115371455
4-bromo-1-(3,5-dimethylcyclohexyl)-3-iodopyrazole
CID 79785555
1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide
CID 115371473
1-[(3,5-difluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 105411660
3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride
CID 114623676
1-cyclopentyl-3-nitropyrazole-4-carbonitrile
CID 146680487
3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide
CID 115371552
1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 115371528

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide?
The IUPAC name of 1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide (CID 115371492) is 1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide.
What is the SMILES notation for 1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide?
The canonical SMILES for 1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide is CC1CC(C)CC(n2cc(S(N)(=O)=O)c([N+](=O)[O-])n2)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide?
The InChIKey is HEALYSXXQRKMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-7-3-8(2)5-9(4-7)14-6-10(20(12,18)19)11(13-14)15(16)17/h6-9H,3-5H2,1-2H3,(H2,12,18,19).
What are the key properties of 1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide?
1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide has a molecular weight of 302.36 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide is sourced from PubChem (CID 115371492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).