(Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide

C13H13N3OS — CID 145258512

IUPAC(Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide
SMILESCc1cc(-c2ccccc2)nn1/C(S)=C/C(N)=O
InChIInChI=1S/C13H13N3OS/c1-9-7-11(10-5-3-2-4-6-10)15-16(9)13(18)8-12(14)17/h2-8,18H,1H3,(H2,14,17)/b13-8-
InChIKeyKYMXOLMCNILTJV-JYRVWZFOSA-N
MW259.33 g/mol
LogP2.07
Rot. Bonds3

About (Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide

(Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide (PubChem CID 145258512) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is (Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide
PubChem CID145258512
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name(Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide
SMILESCc1cc(-c2ccccc2)nn1/C(S)=C/C(N)=O
InChIInChI=1S/C13H13N3OS/c1-9-7-11(10-5-3-2-4-6-10)15-16(9)13(18)8-12(14)17/h2-8,18H,1H3,(H2,14,17)/b13-8-
InChIKeyKYMXOLMCNILTJV-JYRVWZFOSA-N
XLogP2.07
TPSA60.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate
CID 21454039
zinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate
CID 139070326
ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate
CID 118529532
methyl 2-[[2-(5-methyl-3-phenylpyrazol-1-yl)acetyl]amino]propanoate
CID 70669546
4-methyl-6-phenylpyrimidine-2-carboxamide
CID 12562158
ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate
CID 820314
[4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate
CID 118529484
7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 776256
2-(3,5-dimethylpyrazol-1-yl)-2-(3,5-diphenylpyrazol-1-yl)acetic acid
CID 12029595
6-phenylpyrimidine-4-carboxamide
CID 12582963
6-phenylimidazo[1,2-b]pyridazine-8-carboxamide
CID 173082781
ethyl 2-phenylpyrazolo[1,5-a]pyridine-5-carboxylate
CID 46223052

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide?
The IUPAC name of (Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide (CID 145258512) is (Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide.
What is the SMILES notation for (Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide?
The canonical SMILES for (Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide is Cc1cc(-c2ccccc2)nn1/C(S)=C/C(N)=O.
What is the InChIKey of (Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide?
The InChIKey is KYMXOLMCNILTJV-JYRVWZFOSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-9-7-11(10-5-3-2-4-6-10)15-16(9)13(18)8-12(14)17/h2-8,18H,1H3,(H2,14,17)/b13-8-.
What are the key properties of (Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide?
(Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide has a molecular weight of 259.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide is sourced from PubChem (CID 145258512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).