4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide

C12H18N4OS — CID 114187167

IUPAC4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide
SMILESC#CCSCCNC(=O)c1c(N)c(C)nn1CC
InChIInChI=1S/C12H18N4OS/c1-4-7-18-8-6-14-12(17)11-10(13)9(3)15-16(11)5-2/h1H,5-8,13H2,2-3H3,(H,14,17)
InChIKeyKQVVAXALBAKAJM-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.89
Rot. Bonds6

About 4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide

4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide (PubChem CID 114187167) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide
PubChem CID114187167
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide
SMILESC#CCSCCNC(=O)c1c(N)c(C)nn1CC
InChIInChI=1S/C12H18N4OS/c1-4-7-18-8-6-14-12(17)11-10(13)9(3)15-16(11)5-2/h1H,5-8,13H2,2-3H3,(H,14,17)
InChIKeyKQVVAXALBAKAJM-UHFFFAOYSA-N
XLogP0.89
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide
CID 106308564
4-amino-1-ethyl-N-hexyl-3-methylpyrazole-5-carboxamide
CID 66124652
4-amino-1-ethyl-3-methyl-N-(3-methylsulfanylbutyl)pyrazole-5-carboxamide
CID 113493841
4-amino-1-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-3-methylpyrazole-5-carboxamide
CID 66125449
4-amino-1-ethyl-N-(4-methoxybutyl)-3-methylpyrazole-5-carboxamide
CID 66123504
4-amino-1-ethyl-3-methyl-N-(3-propoxypropyl)pyrazole-5-carboxamide
CID 82950007
4-amino-1-ethyl-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-5-carboxamide
CID 66123485
4-amino-1-ethyl-3-methyl-N-(2-methylsulfanylpropyl)pyrazole-5-carboxamide
CID 113466215
4-amino-1-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-3-carboxamide
CID 106425236
5-amino-2-methyl-N-(2-prop-2-ynylsulfanylethyl)pyridine-3-carboxamide
CID 114187151
4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide
CID 114187152
4-amino-N-cyclobutyl-1-ethyl-3-methylpyrazole-5-carboxamide
CID 66124672

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide (CID 114187167) is 4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide is C#CCSCCNC(=O)c1c(N)c(C)nn1CC.
What is the InChIKey of 4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide?
The InChIKey is KQVVAXALBAKAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-4-7-18-8-6-14-12(17)11-10(13)9(3)15-16(11)5-2/h1H,5-8,13H2,2-3H3,(H,14,17).
What are the key properties of 4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide?
4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 114187167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).