5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one

C7H5ClN4O — CID 170571467

IUPAC5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(-c2cn[nH]c2)c1Cl
InChIInChI=1S/C7H5ClN4O/c8-5-6(4-1-11-12-2-4)9-3-10-7(5)13/h1-3H,(H,11,12)(H,9,10,13)
InChIKeyLPFIGJLFEBIBEM-UHFFFAOYSA-N
MW196.60 g/mol
LogP0.81
Rot. Bonds1

About 5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one

5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one (PubChem CID 170571467) has the molecular formula C7H5ClN4O and a molecular weight of 196.60 g/mol. Its IUPAC name is 5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one
PubChem CID170571467
Molecular FormulaC7H5ClN4O
Molecular Weight196.60 g/mol
Exact Mass196.02
IUPAC Name5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(-c2cn[nH]c2)c1Cl
InChIInChI=1S/C7H5ClN4O/c8-5-6(4-1-11-12-2-4)9-3-10-7(5)13/h1-3H,(H,11,12)(H,9,10,13)
InChIKeyLPFIGJLFEBIBEM-UHFFFAOYSA-N
XLogP0.81
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.60
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one (CID 170571467) is 5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(-c2cn[nH]c2)c1Cl.
What is the InChIKey of 5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one?
The InChIKey is LPFIGJLFEBIBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4O/c8-5-6(4-1-11-12-2-4)9-3-10-7(5)13/h1-3H,(H,11,12)(H,9,10,13).
What are the key properties of 5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one?
5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one has a molecular weight of 196.60 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 170571467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).