3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one

C8H9N3OS — CID 134893472

IUPAC3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one
SMILESCSC(=C=C=O)Nc1cc(C)[nH]n1
InChIInChI=1S/C8H9N3OS/c1-6-5-7(11-10-6)9-8(13-2)3-4-12/h5H,1-2H3,(H2,9,10,11)
InChIKeyBEBBQTJUWPKDPK-UHFFFAOYSA-N
MW195.25 g/mol
LogP1.32
Rot. Bonds3

About 3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one

3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one (PubChem CID 134893472) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one.

Molecular Properties

Compound Name3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one
PubChem CID134893472
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one
SMILESCSC(=C=C=O)Nc1cc(C)[nH]n1
InChIInChI=1S/C8H9N3OS/c1-6-5-7(11-10-6)9-8(13-2)3-4-12/h5H,1-2H3,(H2,9,10,11)
InChIKeyBEBBQTJUWPKDPK-UHFFFAOYSA-N
XLogP1.32
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one?
The IUPAC name of 3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one (CID 134893472) is 3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one.
What is the SMILES notation for 3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one?
The canonical SMILES for 3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one is CSC(=C=C=O)Nc1cc(C)[nH]n1.
What is the InChIKey of 3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one?
The InChIKey is BEBBQTJUWPKDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-6-5-7(11-10-6)9-8(13-2)3-4-12/h5H,1-2H3,(H2,9,10,11).
What are the key properties of 3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one?
3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one has a molecular weight of 195.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-methylsulfanylpropa-1,2-dien-1-one is sourced from PubChem (CID 134893472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).