1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane

C12H22N4 — CID 83890851

IUPAC1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane
SMILESCCn1cc(CN2CCCNCC2)c(C)n1
InChIInChI=1S/C12H22N4/c1-3-16-10-12(11(2)14-16)9-15-7-4-5-13-6-8-15/h10,13H,3-9H2,1-2H3
InChIKeyNVBINGOIEKQFSF-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.01
Rot. Bonds3

About 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane

1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane (PubChem CID 83890851) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane
PubChem CID83890851
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane
SMILESCCn1cc(CN2CCCNCC2)c(C)n1
InChIInChI=1S/C12H22N4/c1-3-16-10-12(11(2)14-16)9-15-7-4-5-13-6-8-15/h10,13H,3-9H2,1-2H3
InChIKeyNVBINGOIEKQFSF-UHFFFAOYSA-N
XLogP1.01
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine
CID 82509495
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51594824
4-(azetidin-1-ylmethyl)-1,3-dimethylpyrazole
CID 130652971
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
1-(benzenesulfonyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine
CID 22208440
2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline
CID 42421672
1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine
CID 131703772
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 22208487
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938
(4-bromo-1H-pyrazol-5-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19514867
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane (CID 83890851) is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane is CCn1cc(CN2CCCNCC2)c(C)n1.
What is the InChIKey of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane?
The InChIKey is NVBINGOIEKQFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-3-16-10-12(11(2)14-16)9-15-7-4-5-13-6-8-15/h10,13H,3-9H2,1-2H3.
What are the key properties of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane?
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane has a molecular weight of 222.34 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 83890851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).