N-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide

C16H28N4OS — CID 75442504

IUPACN-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCc1n[nH]c(C)c1C1CCCN1C(=O)NCCSC(C)(C)C
InChIInChI=1S/C16H28N4OS/c1-11-14(12(2)19-18-11)13-7-6-9-20(13)15(21)17-8-10-22-16(3,4)5/h13H,6-10H2,1-5H3,(H,17,21)(H,18,19)
InChIKeyUIDOTJHKIPSDDW-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.40
Rot. Bonds4

About N-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide

N-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide (PubChem CID 75442504) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide
PubChem CID75442504
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCc1n[nH]c(C)c1C1CCCN1C(=O)NCCSC(C)(C)C
InChIInChI=1S/C16H28N4OS/c1-11-14(12(2)19-18-11)13-7-6-9-20(13)15(21)17-8-10-22-16(3,4)5/h13H,6-10H2,1-5H3,(H,17,21)(H,18,19)
InChIKeyUIDOTJHKIPSDDW-UHFFFAOYSA-N
XLogP3.40
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide (CID 75442504) is N-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide is Cc1n[nH]c(C)c1C1CCCN1C(=O)NCCSC(C)(C)C.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is UIDOTJHKIPSDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-11-14(12(2)19-18-11)13-7-6-9-20(13)15(21)17-8-10-22-16(3,4)5/h13H,6-10H2,1-5H3,(H,17,21)(H,18,19).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide?
N-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 324.49 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 75442504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).