2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide

C15H18BrN7O2 — CID 167859648

IUPAC2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C(=O)c2ccc(-n3cc(Br)cn3)nn2)CC1
InChIInChI=1S/C15H18BrN7O2/c16-11-8-18-23(9-11)14-3-2-12(19-20-14)15(25)22-5-1-4-21(6-7-22)10-13(17)24/h2-3,8-9H,1,4-7,10H2,(H2,17,24)
InChIKeyIHRKTGZRMJLEJP-UHFFFAOYSA-N
MW408.26 g/mol
LogP0.06
Rot. Bonds4

About 2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide

2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 167859648) has the molecular formula C15H18BrN7O2 and a molecular weight of 408.26 g/mol. Its IUPAC name is 2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide
PubChem CID167859648
Molecular FormulaC15H18BrN7O2
Molecular Weight408.26 g/mol
Exact Mass407.07
IUPAC Name2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C(=O)c2ccc(-n3cc(Br)cn3)nn2)CC1
InChIInChI=1S/C15H18BrN7O2/c16-11-8-18-23(9-11)14-3-2-12(19-20-14)15(25)22-5-1-4-21(6-7-22)10-13(17)24/h2-3,8-9H,1,4-7,10H2,(H2,17,24)
InChIKeyIHRKTGZRMJLEJP-UHFFFAOYSA-N
XLogP0.06
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111899
[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]-piperidin-1-ylmethanone
CID 109112634
2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide
CID 63336421
1-[4-[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 109111901
(4-ethylpiperazin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 109111739
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 80666142
ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109123810
2-[4-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 103717962
6-(4-bromopyrazol-1-yl)-N-(cyclopropylmethyl)-N-pyridin-3-ylpyridazine-3-carboxamide
CID 99637493
2-[4-(3-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 64523296
ethyl 4-[6-(4-ethylpiperazine-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109116660
[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111898

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide (CID 167859648) is 2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide is NC(=O)CN1CCCN(C(=O)c2ccc(-n3cc(Br)cn3)nn2)CC1.
What is the InChIKey of 2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is IHRKTGZRMJLEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN7O2/c16-11-8-18-23(9-11)14-3-2-12(19-20-14)15(25)22-5-1-4-21(6-7-22)10-13(17)24/h2-3,8-9H,1,4-7,10H2,(H2,17,24).
What are the key properties of 2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide?
2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 408.26 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(4-bromopyrazol-1-yl)pyridazine-3-carbonyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 167859648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).