N-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide

C10H17N3OS — CID 107022932

IUPACN-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide
SMILESCCn1cc(NC(=O)C(S)C(C)C)cn1
InChIInChI=1S/C10H17N3OS/c1-4-13-6-8(5-11-13)12-10(14)9(15)7(2)3/h5-7,9,15H,4H2,1-3H3,(H,12,14)
InChIKeyAOUTUCJYNCQJAR-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.80
Rot. Bonds4

About N-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide

N-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide (PubChem CID 107022932) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is N-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide
PubChem CID107022932
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC NameN-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide
SMILESCCn1cc(NC(=O)C(S)C(C)C)cn1
InChIInChI=1S/C10H17N3OS/c1-4-13-6-8(5-11-13)12-10(14)9(15)7(2)3/h5-7,9,15H,4H2,1-3H3,(H,12,14)
InChIKeyAOUTUCJYNCQJAR-UHFFFAOYSA-N
XLogP1.80
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(1-ethylpyrazol-4-yl)-3-methylpentanamide
CID 61172285
N-(1-ethylpyrazol-4-yl)-3-phenyl-2-sulfanylpropanamide
CID 107022931
(2S)-2-amino-N-[2-[(1-ethylpyrazol-4-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 82961515
1-ethyl-3-(1-ethylpyrazol-4-yl)urea
CID 115581870
(2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid
CID 79009865
2-amino-N-(1-ethylpyrazol-4-yl)-2-phenylacetamide
CID 43543649
(2R)-2-amino-N-(1-ethylpyrazol-4-yl)-4-methylsulfanylbutanamide
CID 104906984
1-butyl-3-(1-ethylpyrazol-4-yl)urea
CID 47200322
2-amino-2-ethyl-N-(1-ethylpyrazol-4-yl)butanamide
CID 79810025
2-amino-N-(1-ethylpyrazol-4-yl)-3-phenylpropanamide;hydrochloride
CID 119292189
(2S,3R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965883
1-[4-(1-aminoethyl)phenyl]-3-(1-ethylpyrazol-4-yl)urea
CID 61339861

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide?
The IUPAC name of N-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide (CID 107022932) is N-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide.
What is the SMILES notation for N-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide?
The canonical SMILES for N-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide is CCn1cc(NC(=O)C(S)C(C)C)cn1.
What is the InChIKey of N-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide?
The InChIKey is AOUTUCJYNCQJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-4-13-6-8(5-11-13)12-10(14)9(15)7(2)3/h5-7,9,15H,4H2,1-3H3,(H,12,14).
What are the key properties of N-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide?
N-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide has a molecular weight of 227.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide is sourced from PubChem (CID 107022932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).