3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

C16H14N6O3 — CID 69141467

IUPAC3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(Cc2cc(C(O)=CC(=O)c3nn[nH]n3)n[nH]2)cc1
InChIInChI=1S/C16H14N6O3/c1-9(23)11-4-2-10(3-5-11)6-12-7-13(18-17-12)14(24)8-15(25)16-19-21-22-20-16/h2-5,7-8,24H,6H2,1H3,(H,17,18)(H,19,20,21,22)
InChIKeyRIZZWJHOTFXCHT-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.50
Rot. Bonds6

About 3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69141467) has the molecular formula C16H14N6O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is 3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69141467
Molecular FormulaC16H14N6O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Name3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(Cc2cc(C(O)=CC(=O)c3nn[nH]n3)n[nH]2)cc1
InChIInChI=1S/C16H14N6O3/c1-9(23)11-4-2-10(3-5-11)6-12-7-13(18-17-12)14(24)8-15(25)16-19-21-22-20-16/h2-5,7-8,24H,6H2,1H3,(H,17,18)(H,19,20,21,22)
InChIKeyRIZZWJHOTFXCHT-UHFFFAOYSA-N
XLogP1.50
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140252
1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone
CID 115093128
3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138940
3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140161
3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69137859
3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138103
3-[5-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140086
3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140745
(Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 59977455
3-[2-[(3-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138780
3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140846
3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one
CID 174435453

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69141467) is 3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is CC(=O)c1ccc(Cc2cc(C(O)=CC(=O)c3nn[nH]n3)n[nH]2)cc1.
What is the InChIKey of 3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is RIZZWJHOTFXCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3/c1-9(23)11-4-2-10(3-5-11)6-12-7-13(18-17-12)14(24)8-15(25)16-19-21-22-20-16/h2-5,7-8,24H,6H2,1H3,(H,17,18)(H,19,20,21,22).
What are the key properties of 3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 338.33 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69141467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).