N-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide

C12H21N3OS — CID 70733343

IUPACN-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)NCCSCC)n(C)n1
InChIInChI=1S/C12H21N3OS/c1-4-6-10-9-11(15(3)14-10)12(16)13-7-8-17-5-2/h9H,4-8H2,1-3H3,(H,13,16)
InChIKeyFKYIGYBUAMFCKL-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.86
Rot. Bonds7

About N-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide

N-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide (PubChem CID 70733343) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide
PubChem CID70733343
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)NCCSCC)n(C)n1
InChIInChI=1S/C12H21N3OS/c1-4-6-10-9-11(15(3)14-10)12(16)13-7-8-17-5-2/h9H,4-8H2,1-3H3,(H,13,16)
InChIKeyFKYIGYBUAMFCKL-UHFFFAOYSA-N
XLogP1.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.86
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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Related Compounds

1-(1-methyl-3-propylpyrazol-5-yl)ethanone
CID 58815494
1-methyl-3-propyl-N-(2-pyrrolidin-1-ylsulfonylethyl)pyrazole-5-carboxamide
CID 72917154
N-(2-aminoethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120701
2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242434
N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide
CID 985923
N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methyl-3-propylpyrazole-5-carboxamide
CID 70719530
1-methyl-N-[[5-(methylcarbamoyl)furan-2-yl]methyl]-3-propylpyrazole-5-carboxamide
CID 70723882
1-methyl-3-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 70742885
3-methyl-N-propyltriazole-4-carboxamide
CID 130733384
(1-methyl-3-propylpyrazol-5-yl)urea
CID 130778456
3-ethyl-1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]pyrazole-5-carboxamide
CID 135876443
N-(cyanomethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66122287

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide?
The IUPAC name of N-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide (CID 70733343) is N-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide.
What is the SMILES notation for N-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide?
The canonical SMILES for N-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide is CCCc1cc(C(=O)NCCSCC)n(C)n1.
What is the InChIKey of N-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide?
The InChIKey is FKYIGYBUAMFCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-4-6-10-9-11(15(3)14-10)12(16)13-7-8-17-5-2/h9H,4-8H2,1-3H3,(H,13,16).
What are the key properties of N-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide?
N-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide has a molecular weight of 255.39 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide is sourced from PubChem (CID 70733343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).