2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one

C18H21N5O — CID 136563572

IUPAC2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCn1ccc(C2CCCN(Cc3nc4ccccc4c(=O)[nH]3)C2)n1
InChIInChI=1S/C18H21N5O/c1-22-10-8-15(21-22)13-5-4-9-23(11-13)12-17-19-16-7-3-2-6-14(16)18(24)20-17/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3,(H,19,20,24)
InChIKeyXKYVWPLTPLMEPE-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.04
Rot. Bonds3

About 2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one

2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 136563572) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID136563572
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCn1ccc(C2CCCN(Cc3nc4ccccc4c(=O)[nH]3)C2)n1
InChIInChI=1S/C18H21N5O/c1-22-10-8-15(21-22)13-5-4-9-23(11-13)12-17-19-16-7-3-2-6-14(16)18(24)20-17/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3,(H,19,20,24)
InChIKeyXKYVWPLTPLMEPE-UHFFFAOYSA-N
XLogP2.04
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one (CID 136563572) is 2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one is Cn1ccc(C2CCCN(Cc3nc4ccccc4c(=O)[nH]3)C2)n1.
What is the InChIKey of 2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is XKYVWPLTPLMEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-22-10-8-15(21-22)13-5-4-9-23(11-13)12-17-19-16-7-3-2-6-14(16)18(24)20-17/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3,(H,19,20,24).
What are the key properties of 2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 323.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136563572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).