1-(1H-pyrazol-4-yl)prop-2-en-1-one

C6H6N2O — CID 130572968

IUPAC1-(1H-pyrazol-4-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cn[nH]c1
InChIInChI=1S/C6H6N2O/c1-2-6(9)5-3-7-8-4-5/h2-4H,1H2,(H,7,8)
InChIKeyWVEKLQBYTMVZGG-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.78
Rot. Bonds2

About 1-(1H-pyrazol-4-yl)prop-2-en-1-one

1-(1H-pyrazol-4-yl)prop-2-en-1-one (PubChem CID 130572968) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1H-pyrazol-4-yl)prop-2-en-1-one
PubChem CID130572968
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name1-(1H-pyrazol-4-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cn[nH]c1
InChIInChI=1S/C6H6N2O/c1-2-6(9)5-3-7-8-4-5/h2-4H,1H2,(H,7,8)
InChIKeyWVEKLQBYTMVZGG-UHFFFAOYSA-N
XLogP0.78
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3E)-penta-1,3-dien-3-yl]-1H-pyrazole
CID 138567214
1H-pyrazole-4-carboxylate
CID 7004927
1H-pyrazole-4-carboxamide;trihydrochloride
CID 155658869
1H-pyrazole-4-carboxamide;hydrochloride
CID 68722047
ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole
CID 143862228
1-(1H-pyrazol-4-yl)propan-1-one
CID 59363533
N-propan-2-yl-1H-pyrazole-4-carboxamide
CID 20785130
4-penta-1,3-dien-2-yl-1H-pyrazole
CID 123880158
N-(2-but-3-enoxyethyl)-1H-pyrazole-4-carboxamide
CID 103855622
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole
CID 166164658
N-methyl-1H-pyrazole-4-carboxamide;propane
CID 155700970
1,1'-biphenyl;1H-pyrazole-4-carboxylic acid
CID 174549256

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(1H-pyrazol-4-yl)prop-2-en-1-one (CID 130572968) is 1-(1H-pyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1H-pyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1H-pyrazol-4-yl)prop-2-en-1-one is C=CC(=O)c1cn[nH]c1.
What is the InChIKey of 1-(1H-pyrazol-4-yl)prop-2-en-1-one?
The InChIKey is WVEKLQBYTMVZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c1-2-6(9)5-3-7-8-4-5/h2-4H,1H2,(H,7,8).
What are the key properties of 1-(1H-pyrazol-4-yl)prop-2-en-1-one?
1-(1H-pyrazol-4-yl)prop-2-en-1-one has a molecular weight of 122.13 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 130572968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).