4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one

C16H15ClN6O2 — CID 25073134

IUPAC4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one
SMILESO=c1c(-c2ccc(Cl)nc2)c[nH]n1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C16H15ClN6O2/c17-13-2-1-11(8-18-13)12-9-21-23(16(12)24)15-7-14(19-10-20-15)22-3-5-25-6-4-22/h1-2,7-10,21H,3-6H2
InChIKeyRBCIXJQGQNEZRX-UHFFFAOYSA-N
MW358.79 g/mol
LogP1.51
Rot. Bonds3

About 4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one

4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one (PubChem CID 25073134) has the molecular formula C16H15ClN6O2 and a molecular weight of 358.79 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one
PubChem CID25073134
Molecular FormulaC16H15ClN6O2
Molecular Weight358.79 g/mol
Exact Mass358.09
IUPAC Name4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one
SMILESO=c1c(-c2ccc(Cl)nc2)c[nH]n1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C16H15ClN6O2/c17-13-2-1-11(8-18-13)12-9-21-23(16(12)24)15-7-14(19-10-20-15)22-3-5-25-6-4-22/h1-2,7-10,21H,3-6H2
InChIKeyRBCIXJQGQNEZRX-UHFFFAOYSA-N
XLogP1.51
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one?
The IUPAC name of 4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one (CID 25073134) is 4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one is O=c1c(-c2ccc(Cl)nc2)c[nH]n1-c1cc(N2CCOCC2)ncn1.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one?
The InChIKey is RBCIXJQGQNEZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O2/c17-13-2-1-11(8-18-13)12-9-21-23(16(12)24)15-7-14(19-10-20-15)22-3-5-25-6-4-22/h1-2,7-10,21H,3-6H2.
What are the key properties of 4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one?
4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one has a molecular weight of 358.79 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 25073134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).