1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole

C17H22N4O4S — CID 133401505

IUPAC1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
SMILESCc1nn(C)c(C)c1C1CCCN1c1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C17H22N4O4S/c1-11-17(12(2)19(3)18-11)15-6-5-9-20(15)13-7-8-14(21(22)23)16(10-13)26(4,24)25/h7-8,10,15H,5-6,9H2,1-4H3
InChIKeyRKJNDZJKBOTGEO-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.69
Rot. Bonds4

About 1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole

1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole (PubChem CID 133401505) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole.

Molecular Properties

Compound Name1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
PubChem CID133401505
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
SMILESCc1nn(C)c(C)c1C1CCCN1c1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C17H22N4O4S/c1-11-17(12(2)19(3)18-11)15-6-5-9-20(15)13-7-8-14(21(22)23)16(10-13)26(4,24)25/h7-8,10,15H,5-6,9H2,1-4H3
InChIKeyRKJNDZJKBOTGEO-UHFFFAOYSA-N
XLogP2.69
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole?
The IUPAC name of 1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole (CID 133401505) is 1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole.
What is the SMILES notation for 1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole?
The canonical SMILES for 1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole is Cc1nn(C)c(C)c1C1CCCN1c1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1.
What is the InChIKey of 1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole?
The InChIKey is RKJNDZJKBOTGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-11-17(12(2)19(3)18-11)15-6-5-9-20(15)13-7-8-14(21(22)23)16(10-13)26(4,24)25/h7-8,10,15H,5-6,9H2,1-4H3.
What are the key properties of 1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole?
1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole has a molecular weight of 378.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole is sourced from PubChem (CID 133401505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).