methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate

C13H21BrN4O2 — CID 56785505

IUPACmethyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(Cn2nc(C)c(Br)c2C)CC1
InChIInChI=1S/C13H21BrN4O2/c1-10-12(14)11(2)18(15-10)9-16-5-4-6-17(8-7-16)13(19)20-3/h4-9H2,1-3H3
InChIKeyQDZXFMFYTVNWTC-UHFFFAOYSA-N
MW345.24 g/mol
LogP1.99
Rot. Bonds2

About methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate

methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate (PubChem CID 56785505) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate
PubChem CID56785505
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Namemethyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(Cn2nc(C)c(Br)c2C)CC1
InChIInChI=1S/C13H21BrN4O2/c1-10-12(14)11(2)18(15-10)9-16-5-4-6-17(8-7-16)13(19)20-3/h4-9H2,1-3H3
InChIKeyQDZXFMFYTVNWTC-UHFFFAOYSA-N
XLogP1.99
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate (CID 56785505) is methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(Cn2nc(C)c(Br)c2C)CC1.
What is the InChIKey of methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is QDZXFMFYTVNWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-10-12(14)11(2)18(15-10)9-16-5-4-6-17(8-7-16)13(19)20-3/h4-9H2,1-3H3.
What are the key properties of methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate?
methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 345.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 56785505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).