2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C16H26BrN5O2 — CID 56567572

IUPAC2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCC(C)c1[nH]nc(C(=O)N2CCCN(CC(=O)N(C)C)CC2)c1Br
InChIInChI=1S/C16H26BrN5O2/c1-11(2)14-13(17)15(19-18-14)16(24)22-7-5-6-21(8-9-22)10-12(23)20(3)4/h11H,5-10H2,1-4H3,(H,18,19)
InChIKeyDYBZXOPGWJVJLT-UHFFFAOYSA-N
MW400.32 g/mol
LogP1.53
Rot. Bonds4

About 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 56567572) has the molecular formula C16H26BrN5O2 and a molecular weight of 400.32 g/mol. Its IUPAC name is 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID56567572
Molecular FormulaC16H26BrN5O2
Molecular Weight400.32 g/mol
Exact Mass399.13
IUPAC Name2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCC(C)c1[nH]nc(C(=O)N2CCCN(CC(=O)N(C)C)CC2)c1Br
InChIInChI=1S/C16H26BrN5O2/c1-11(2)14-13(17)15(19-18-14)16(24)22-7-5-6-21(8-9-22)10-12(23)20(3)4/h11H,5-10H2,1-4H3,(H,18,19)
InChIKeyDYBZXOPGWJVJLT-UHFFFAOYSA-N
XLogP1.53
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 56559800
N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 38417984
N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 112733403
2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 62794359
2-[4-(3-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 64523096
2-(4-acetyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
CID 60699636
2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 63101967
(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 56566868
[4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119423630
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119595333
N,N-dimethyl-2-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 63049420

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 56567572) is 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CC(C)c1[nH]nc(C(=O)N2CCCN(CC(=O)N(C)C)CC2)c1Br.
What is the InChIKey of 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is DYBZXOPGWJVJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN5O2/c1-11(2)14-13(17)15(19-18-14)16(24)22-7-5-6-21(8-9-22)10-12(23)20(3)4/h11H,5-10H2,1-4H3,(H,18,19).
What are the key properties of 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 400.32 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 56567572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).