4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide

C12H22N4O2S — CID 106308564

IUPAC4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide
SMILESCCn1nc(C)c(N)c1C(=O)NCCSCCCO
InChIInChI=1S/C12H22N4O2S/c1-3-16-11(10(13)9(2)15-16)12(18)14-5-8-19-7-4-6-17/h17H,3-8,13H2,1-2H3,(H,14,18)
InChIKeyAOXHFOFSPCSMHQ-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.64
Rot. Bonds8

About 4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide

4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide (PubChem CID 106308564) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide
PubChem CID106308564
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide
SMILESCCn1nc(C)c(N)c1C(=O)NCCSCCCO
InChIInChI=1S/C12H22N4O2S/c1-3-16-11(10(13)9(2)15-16)12(18)14-5-8-19-7-4-6-17/h17H,3-8,13H2,1-2H3,(H,14,18)
InChIKeyAOXHFOFSPCSMHQ-UHFFFAOYSA-N
XLogP0.64
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-ethyl-3-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-5-carboxamide
CID 114187167
4-amino-1-ethyl-N-hexyl-3-methylpyrazole-5-carboxamide
CID 66124652
4-amino-1-ethyl-N-(4-methoxybutyl)-3-methylpyrazole-5-carboxamide
CID 66123504
4-amino-1-ethyl-3-methyl-N-(3-methylsulfanylbutyl)pyrazole-5-carboxamide
CID 113493841
4-amino-1-ethyl-3-methyl-N-(3-propoxypropyl)pyrazole-5-carboxamide
CID 82950007
4-amino-1-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-3-methylpyrazole-5-carboxamide
CID 66125449
4-amino-1-ethyl-3-methyl-N-(2-methylsulfanylpropyl)pyrazole-5-carboxamide
CID 113466215
4-amino-1-ethyl-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-5-carboxamide
CID 66123485
4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrazole-3-carboxamide
CID 106308600
4-amino-1,3-dimethyl-N-(3-methylsulfanylpropyl)pyrazole-5-carboxamide
CID 66124598
4-amino-1-ethyl-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 66123112
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-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide?
The IUPAC name of 4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide (CID 106308564) is 4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide is CCn1nc(C)c(N)c1C(=O)NCCSCCCO.
What is the InChIKey of 4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide?
The InChIKey is AOXHFOFSPCSMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-3-16-11(10(13)9(2)15-16)12(18)14-5-8-19-7-4-6-17/h17H,3-8,13H2,1-2H3,(H,14,18).
What are the key properties of 4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide?
4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrazole-5-carboxamide is sourced from PubChem (CID 106308564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).