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

C13H11N7O2 — CID 69140846

IUPAC3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1[nH]ncc1Cc1ccccn1)c1nn[nH]n1
InChIInChI=1S/C13H11N7O2/c21-10(6-11(22)13-17-19-20-18-13)12-8(7-15-16-12)5-9-3-1-2-4-14-9/h1-4,6-7,21H,5H2,(H,15,16)(H,17,18,19,20)
InChIKeyFJCPKBIBOJUIIO-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.69
Rot. Bonds5

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

3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69140846) has the molecular formula C13H11N7O2 and a molecular weight of 297.28 g/mol. Its IUPAC name is 3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69140846
Molecular FormulaC13H11N7O2
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1[nH]ncc1Cc1ccccn1)c1nn[nH]n1
InChIInChI=1S/C13H11N7O2/c21-10(6-11(22)13-17-19-20-18-13)12-8(7-15-16-12)5-9-3-1-2-4-14-9/h1-4,6-7,21H,5H2,(H,15,16)(H,17,18,19,20)
InChIKeyFJCPKBIBOJUIIO-UHFFFAOYSA-N
XLogP0.69
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.69
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-hydroxy-1-[4-(pyridin-2-ylmethyl)furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139968
3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141043
3-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139867
3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138103
3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138582
3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141552
3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140107
3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139559
3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69137859
1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139495
2-(5-pyridin-2-yl-1H-pyrazol-4-yl)acetic acid
CID 121213660
3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140827

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69140846) is 3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1[nH]ncc1Cc1ccccn1)c1nn[nH]n1.
What is the InChIKey of 3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is FJCPKBIBOJUIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O2/c21-10(6-11(22)13-17-19-20-18-13)12-8(7-15-16-12)5-9-3-1-2-4-14-9/h1-4,6-7,21H,5H2,(H,15,16)(H,17,18,19,20).
What are the key properties of 3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 297.28 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69140846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).