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

C7H7N3O — CID 134893388

IUPAC3-[(5-methyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one
SMILESCc1cc(NC=C=C=O)n[nH]1
InChIInChI=1S/C7H7N3O/c1-6-5-7(10-9-6)8-3-2-4-11/h3,5H,1H3,(H2,8,9,10)
InChIKeyMYEVRKVNVDWGOK-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.63
Rot. Bonds2

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

3-[(5-methyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one (PubChem CID 134893388) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 3-[(5-methyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one.

Molecular Properties

Compound Name3-[(5-methyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one
PubChem CID134893388
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name3-[(5-methyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one
SMILESCc1cc(NC=C=C=O)n[nH]1
InChIInChI=1S/C7H7N3O/c1-6-5-7(10-9-6)8-3-2-4-11/h3,5H,1H3,(H2,8,9,10)
InChIKeyMYEVRKVNVDWGOK-UHFFFAOYSA-N
XLogP0.63
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]propa-1,2-dien-1-one?
The IUPAC name of 3-[(5-methyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one (CID 134893388) is 3-[(5-methyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one.
What is the SMILES notation for 3-[(5-methyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one?
The canonical SMILES for 3-[(5-methyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one is Cc1cc(NC=C=C=O)n[nH]1.
What is the InChIKey of 3-[(5-methyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one?
The InChIKey is MYEVRKVNVDWGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c1-6-5-7(10-9-6)8-3-2-4-11/h3,5H,1H3,(H2,8,9,10).
What are the key properties of 3-[(5-methyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one?
3-[(5-methyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one has a molecular weight of 149.15 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one is sourced from PubChem (CID 134893388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).