1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide

C15H21N5O4S — CID 92613838

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCCCn1cccn1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C15H21N5O4S/c21-14-4-3-13(18-20(14)12-5-10-25(23,24)11-12)15(22)16-6-1-8-19-9-2-7-17-19/h2,7,9,12H,1,3-6,8,10-11H2,(H,16,22)/t12-/m0/s1
InChIKeyDSSOYQFIABORRS-LBPRGKRZSA-N
MW367.43 g/mol
LogP-0.45
Rot. Bonds6

About 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide (PubChem CID 92613838) has the molecular formula C15H21N5O4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide
PubChem CID92613838
Molecular FormulaC15H21N5O4S
Molecular Weight367.43 g/mol
Exact Mass367.13
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCCCn1cccn1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C15H21N5O4S/c21-14-4-3-13(18-20(14)12-5-10-25(23,24)11-12)15(22)16-6-1-8-19-9-2-7-17-19/h2,7,9,12H,1,3-6,8,10-11H2,(H,16,22)/t12-/m0/s1
InChIKeyDSSOYQFIABORRS-LBPRGKRZSA-N
XLogP-0.45
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide
CID 92613837
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30282687
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30764639
1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46452054
1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2-phenylsulfanylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 31790764
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2-phenylsulfanylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 31790762
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51970268
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55806099
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
CID 53369622
1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 86817163
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide
CID 47106876
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide
CID 94104187

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide (CID 92613838) is 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide is O=C(NCCCn1cccn1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is DSSOYQFIABORRS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N5O4S/c21-14-4-3-13(18-20(14)12-5-10-25(23,24)11-12)15(22)16-6-1-8-19-9-2-7-17-19/h2,7,9,12H,1,3-6,8,10-11H2,(H,16,22)/t12-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 367.43 g/mol, XLogP of -0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 92613838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).