3-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one

C7H7N3OS — CID 134873848

IUPAC3-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one
SMILESCSC(=C=C=O)Nc1ccn[nH]1
InChIInChI=1S/C7H7N3OS/c1-12-7(3-5-11)9-6-2-4-8-10-6/h2,4H,1H3,(H2,8,9,10)
InChIKeyHJDZBNODEJNTFU-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.01
Rot. Bonds3

About 3-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one

3-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one (PubChem CID 134873848) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 3-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one
PubChem CID134873848
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name3-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one
SMILESCSC(=C=C=O)Nc1ccn[nH]1
InChIInChI=1S/C7H7N3OS/c1-12-7(3-5-11)9-6-2-4-8-10-6/h2,4H,1H3,(H2,8,9,10)
InChIKeyHJDZBNODEJNTFU-UHFFFAOYSA-N
XLogP1.01
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.01
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-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one?
The IUPAC name of 3-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one (CID 134873848) is 3-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one.
What is the SMILES notation for 3-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one?
The canonical SMILES for 3-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one is CSC(=C=C=O)Nc1ccn[nH]1.
What is the InChIKey of 3-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one?
The InChIKey is HJDZBNODEJNTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c1-12-7(3-5-11)9-6-2-4-8-10-6/h2,4H,1H3,(H2,8,9,10).
What are the key properties of 3-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one?
3-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one has a molecular weight of 181.22 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one is sourced from PubChem (CID 134873848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).