1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole

C15H18N4O4S — CID 133401264

IUPAC1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
SMILESCn1cc(C2CCCN2c2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C15H18N4O4S/c1-17-10-11(9-16-17)13-4-3-7-18(13)12-5-6-14(19(20)21)15(8-12)24(2,22)23/h5-6,8-10,13H,3-4,7H2,1-2H3
InChIKeyRGBUPTLUUMGHEE-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.07
Rot. Bonds4

About 1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole

1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole (PubChem CID 133401264) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole.

Molecular Properties

Compound Name1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
PubChem CID133401264
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
SMILESCn1cc(C2CCCN2c2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C15H18N4O4S/c1-17-10-11(9-16-17)13-4-3-7-18(13)12-5-6-14(19(20)21)15(8-12)24(2,22)23/h5-6,8-10,13H,3-4,7H2,1-2H3
InChIKeyRGBUPTLUUMGHEE-UHFFFAOYSA-N
XLogP2.07
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401505
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane
CID 86888194
4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 133280914
2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine
CID 150065547
4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 133378926
2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
CID 133404891
9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 133402711
(2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 99698166
[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 56801188
2-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-5-piperidin-1-ylsulfonylpyridine
CID 133281033
1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
CID 133401780

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole?
The IUPAC name of 1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole (CID 133401264) is 1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole.
What is the SMILES notation for 1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole?
The canonical SMILES for 1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole is Cn1cc(C2CCCN2c2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)cn1.
What is the InChIKey of 1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole?
The InChIKey is RGBUPTLUUMGHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-17-10-11(9-16-17)13-4-3-7-18(13)12-5-6-14(19(20)21)15(8-12)24(2,22)23/h5-6,8-10,13H,3-4,7H2,1-2H3.
What are the key properties of 1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole?
1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole has a molecular weight of 350.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole is sourced from PubChem (CID 133401264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).