N-(2-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide

C12H19N3OS — CID 32542662

IUPACN-(2-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCSC2CCCC2)cn1
InChIInChI=1S/C12H19N3OS/c1-15-9-10(8-14-15)12(16)13-6-7-17-11-4-2-3-5-11/h8-9,11H,2-7H2,1H3,(H,13,16)
InChIKeyXVTMOSAYWSSAGI-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.83
Rot. Bonds5

About N-(2-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide

N-(2-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 32542662) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(2-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide
PubChem CID32542662
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC NameN-(2-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCSC2CCCC2)cn1
InChIInChI=1S/C12H19N3OS/c1-15-9-10(8-14-15)12(16)13-6-7-17-11-4-2-3-5-11/h8-9,11H,2-7H2,1H3,(H,13,16)
InChIKeyXVTMOSAYWSSAGI-UHFFFAOYSA-N
XLogP1.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(2-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide (CID 32542662) is N-(2-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCCSC2CCCC2)cn1.
What is the InChIKey of N-(2-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is XVTMOSAYWSSAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-15-9-10(8-14-15)12(16)13-6-7-17-11-4-2-3-5-11/h8-9,11H,2-7H2,1H3,(H,13,16).
What are the key properties of N-(2-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide?
N-(2-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 253.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylsulfanylethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 32542662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).