3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole

C15H18N4O4S — CID 3735442

IUPAC3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole
SMILESCc1cc(C)n(-c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H18N4O4S/c1-11-9-12(2)18(16-11)14-6-5-13(10-15(14)19(20)21)24(22,23)17-7-3-4-8-17/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyCELRMDRRDPUSEC-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.18
Rot. Bonds4

About 3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole

3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole (PubChem CID 3735442) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole
PubChem CID3735442
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole
SMILESCc1cc(C)n(-c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H18N4O4S/c1-11-9-12(2)18(16-11)14-6-5-13(10-15(14)19(20)21)24(22,23)17-7-3-4-8-17/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyCELRMDRRDPUSEC-UHFFFAOYSA-N
XLogP2.18
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
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

(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane
CID 2941674
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072521
(2S)-2-ethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 9186727
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16590084
ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 4796538
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
CID 75455060

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole?
The IUPAC name of 3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole (CID 3735442) is 3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole?
The canonical SMILES for 3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole is Cc1cc(C)n(-c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])n1.
What is the InChIKey of 3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole?
The InChIKey is CELRMDRRDPUSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-11-9-12(2)18(16-11)14-6-5-13(10-15(14)19(20)21)24(22,23)17-7-3-4-8-17/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole?
3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole has a molecular weight of 350.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole is sourced from PubChem (CID 3735442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).