2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one

C17H17N5O2S — CID 95797616

IUPAC2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=C(c1ccn[nH]1)N1CCC[C@H](n2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C17H17N5O2S/c23-16-6-5-13(15-4-2-10-25-15)20-22(16)12-3-1-9-21(11-12)17(24)14-7-8-18-19-14/h2,4-8,10,12H,1,3,9,11H2,(H,18,19)/t12-/m0/s1
InChIKeyVVZUWWWPDHLJNR-LBPRGKRZSA-N
MW355.42 g/mol
LogP2.17
Rot. Bonds3

About 2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one

2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 95797616) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID95797616
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=C(c1ccn[nH]1)N1CCC[C@H](n2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C17H17N5O2S/c23-16-6-5-13(15-4-2-10-25-15)20-22(16)12-3-1-9-21(11-12)17(24)14-7-8-18-19-14/h2,4-8,10,12H,1,3,9,11H2,(H,18,19)/t12-/m0/s1
InChIKeyVVZUWWWPDHLJNR-LBPRGKRZSA-N
XLogP2.17
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one (CID 95797616) is 2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one is O=C(c1ccn[nH]1)N1CCC[C@H](n2nc(-c3cccs3)ccc2=O)C1.
What is the InChIKey of 2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is VVZUWWWPDHLJNR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N5O2S/c23-16-6-5-13(15-4-2-10-25-15)20-22(16)12-3-1-9-21(11-12)17(24)14-7-8-18-19-14/h2,4-8,10,12H,1,3,9,11H2,(H,18,19)/t12-/m0/s1.
What are the key properties of 2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 355.42 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 95797616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).