3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

C14H12N6O2 — CID 69139559

IUPAC3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cnn(Cc2ccccc2)c1)c1nn[nH]n1
InChIInChI=1S/C14H12N6O2/c21-12(6-13(22)14-16-18-19-17-14)11-7-15-20(9-11)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2,(H,16,17,18,19)
InChIKeyRMTGBXZZIKYEOK-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.23
Rot. Bonds5

About 3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69139559) has the molecular formula C14H12N6O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69139559
Molecular FormulaC14H12N6O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Name3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cnn(Cc2ccccc2)c1)c1nn[nH]n1
InChIInChI=1S/C14H12N6O2/c21-12(6-13(22)14-16-18-19-17-14)11-7-15-20(9-11)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2,(H,16,17,18,19)
InChIKeyRMTGBXZZIKYEOK-UHFFFAOYSA-N
XLogP1.23
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
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-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138465
1-benzylpyrazole-4-carbohydrazide
CID 83386286
3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138375
1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone
CID 174281602
1-benzyl-N-ethyl-N-methylpyrazole-4-carboxamide
CID 86926836
3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138608
[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 46564681
1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 145294520
(4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid
CID 97338785
1-benzyl-N-(1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
CID 29370263
1-benzyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119501619
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69139559) is 3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1cnn(Cc2ccccc2)c1)c1nn[nH]n1.
What is the InChIKey of 3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is RMTGBXZZIKYEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2/c21-12(6-13(22)14-16-18-19-17-14)11-7-15-20(9-11)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2,(H,16,17,18,19).
What are the key properties of 3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 296.29 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).