3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one

C14H18N6O4S — CID 91629403

IUPAC3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(=O)[nH]n3)CC2)cn1
InChIInChI=1S/C14H18N6O4S/c1-18-10-11(9-15-18)25(23,24)20-6-2-5-19(7-8-20)14(22)12-3-4-13(21)17-16-12/h3-4,9-10H,2,5-8H2,1H3,(H,17,21)
InChIKeyRTJQYBHLPGEXHM-UHFFFAOYSA-N
MW366.40 g/mol
LogP-0.96
Rot. Bonds3

About 3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one

3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 91629403) has the molecular formula C14H18N6O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
PubChem CID91629403
Molecular FormulaC14H18N6O4S
Molecular Weight366.40 g/mol
Exact Mass366.11
IUPAC Name3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(=O)[nH]n3)CC2)cn1
InChIInChI=1S/C14H18N6O4S/c1-18-10-11(9-15-18)25(23,24)20-6-2-5-19(7-8-20)14(22)12-3-4-13(21)17-16-12/h3-4,9-10H,2,5-8H2,1H3,(H,17,21)
InChIKeyRTJQYBHLPGEXHM-UHFFFAOYSA-N
XLogP-0.96
TPSA121.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one with MolForge

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Related Compounds

3-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyridazin-6-one
CID 2031185
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19515154
4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
CID 141430347
3-(4-propylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 110804798
3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110816351
1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 47206241
ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808932
[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 19478252
3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 108544538
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279365
4-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812163
3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 9070811

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one (CID 91629403) is 3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one is Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(=O)[nH]n3)CC2)cn1.
What is the InChIKey of 3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is RTJQYBHLPGEXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O4S/c1-18-10-11(9-15-18)25(23,24)20-6-2-5-19(7-8-20)14(22)12-3-4-13(21)17-16-12/h3-4,9-10H,2,5-8H2,1H3,(H,17,21).
What are the key properties of 3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 366.40 g/mol, XLogP of -0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 91629403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).