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

C12H20N4OS — CID 106425093

IUPAC4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide
SMILESC=CCSCCNC(=O)c1c(N)c(CC)nn1C
InChIInChI=1S/C12H20N4OS/c1-4-7-18-8-6-14-12(17)11-10(13)9(5-2)15-16(11)3/h4H,1,5-8,13H2,2-3H3,(H,14,17)
InChIKeyNOXRIXHNYDICDA-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.21
Rot. Bonds7

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

4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide (PubChem CID 106425093) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide
PubChem CID106425093
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide
SMILESC=CCSCCNC(=O)c1c(N)c(CC)nn1C
InChIInChI=1S/C12H20N4OS/c1-4-7-18-8-6-14-12(17)11-10(13)9(5-2)15-16(11)3/h4H,1,5-8,13H2,2-3H3,(H,14,17)
InChIKeyNOXRIXHNYDICDA-UHFFFAOYSA-N
XLogP1.21
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide (CID 106425093) is 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide is C=CCSCCNC(=O)c1c(N)c(CC)nn1C.
What is the InChIKey of 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide?
The InChIKey is NOXRIXHNYDICDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-4-7-18-8-6-14-12(17)11-10(13)9(5-2)15-16(11)3/h4H,1,5-8,13H2,2-3H3,(H,14,17).
What are the key properties of 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide?
4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide has a molecular weight of 268.39 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 106425093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).