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

C10H13N3O — CID 134874060

IUPAC3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one
SMILESCC(C)(C)c1cc(NC=C=C=O)n[nH]1
InChIInChI=1S/C10H13N3O/c1-10(2,3)8-7-9(13-12-8)11-5-4-6-14/h5,7H,1-3H3,(H2,11,12,13)
InChIKeyQLXWPEDWFAZTTC-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.62
Rot. Bonds2

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

3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one (PubChem CID 134874060) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one.

Molecular Properties

Compound Name3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one
PubChem CID134874060
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one
SMILESCC(C)(C)c1cc(NC=C=C=O)n[nH]1
InChIInChI=1S/C10H13N3O/c1-10(2,3)8-7-9(13-12-8)11-5-4-6-14/h5,7H,1-3H3,(H2,11,12,13)
InChIKeyQLXWPEDWFAZTTC-UHFFFAOYSA-N
XLogP1.62
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.62
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-tert-butyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one?
The IUPAC name of 3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one (CID 134874060) is 3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one.
What is the SMILES notation for 3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one?
The canonical SMILES for 3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one is CC(C)(C)c1cc(NC=C=C=O)n[nH]1.
What is the InChIKey of 3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one?
The InChIKey is QLXWPEDWFAZTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-10(2,3)8-7-9(13-12-8)11-5-4-6-14/h5,7H,1-3H3,(H2,11,12,13).
What are the key properties of 3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one?
3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one has a molecular weight of 191.23 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]propa-1,2-dien-1-one is sourced from PubChem (CID 134874060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).