(1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone

C16H22N6O — CID 86945380

IUPAC(1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)n1ccc(C(=O)N2CCCN(c3cccnn3)CC2)n1
InChIInChI=1S/C16H22N6O/c1-13(2)22-10-6-14(19-22)16(23)21-9-4-8-20(11-12-21)15-5-3-7-17-18-15/h3,5-7,10,13H,4,8-9,11-12H2,1-2H3
InChIKeyPYFZJSLJLAWQJP-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.61
Rot. Bonds3

About (1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone

(1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone (PubChem CID 86945380) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is (1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
PubChem CID86945380
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name(1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)n1ccc(C(=O)N2CCCN(c3cccnn3)CC2)n1
InChIInChI=1S/C16H22N6O/c1-13(2)22-10-6-14(19-22)16(23)21-9-4-8-20(11-12-21)15-5-3-7-17-18-15/h3,5-7,10,13H,4,8-9,11-12H2,1-2H3
InChIKeyPYFZJSLJLAWQJP-UHFFFAOYSA-N
XLogP1.61
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

(4-methylpiperazin-1-yl)-(1-propan-2-ylpyrazol-3-yl)methanone
CID 59729279
6-[4-(1-propan-2-ylpyrazole-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 136525323
(2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
CID 126771635
(2,6-dimethoxyphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060283
(4-propan-2-ylpiperazin-1-yl)-pyridazin-3-ylmethanone
CID 126857128
[1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone
CID 91780523
(4-methylphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060278
(4-propan-2-yloxyphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060380
(5-phenyl-1H-pyrazol-4-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
CID 154747999
2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
CID 126777762
(2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
CID 98694188
(5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
CID 86905086

Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone (CID 86945380) is (1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone is CC(C)n1ccc(C(=O)N2CCCN(c3cccnn3)CC2)n1.
What is the InChIKey of (1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is PYFZJSLJLAWQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-13(2)22-10-6-14(19-22)16(23)21-9-4-8-20(11-12-21)15-5-3-7-17-18-15/h3,5-7,10,13H,4,8-9,11-12H2,1-2H3.
What are the key properties of (1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone?
(1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 314.39 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 86945380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).