4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane

C17H21N5O2 — CID 77090133

IUPAC4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
SMILESc1cnn(CC2CN(Cc3ccc(-c4ccn[nH]4)o3)CCCO2)c1
InChIInChI=1S/C17H21N5O2/c1-6-19-22(9-1)13-15-12-21(8-2-10-23-15)11-14-3-4-17(24-14)16-5-7-18-20-16/h1,3-7,9,15H,2,8,10-13H2,(H,18,20)
InChIKeyAXHJMGCUYYSDDY-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.16
Rot. Bonds5

About 4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane

4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane (PubChem CID 77090133) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
PubChem CID77090133
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
SMILESc1cnn(CC2CN(Cc3ccc(-c4ccn[nH]4)o3)CCCO2)c1
InChIInChI=1S/C17H21N5O2/c1-6-19-22(9-1)13-15-12-21(8-2-10-23-15)11-14-3-4-17(24-14)16-5-7-18-20-16/h1,3-7,9,15H,2,8,10-13H2,(H,18,20)
InChIKeyAXHJMGCUYYSDDY-UHFFFAOYSA-N
XLogP2.16
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane with MolForge

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Related Compounds

(2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
CID 99933659
4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
CID 77083956
(2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane
CID 99946385
N-[2-[4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]ethyl]acetamide
CID 56717740
3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one
CID 77094773
1-[(3-methyl-2-pyridinyl)methyl]-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperazine
CID 50953242
(3S,4R)-4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol
CID 56891453
(3R,4R)-4-(azepan-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol
CID 42286515
4-[[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]methyl]benzonitrile
CID 95277532
2-[[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]methyl]-1,3-benzoxazole
CID 95279147
(2S)-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95277519
[(3S,4S)-4-(morpholin-4-ylmethyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol
CID 133132545

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane (CID 77090133) is 4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane is c1cnn(CC2CN(Cc3ccc(-c4ccn[nH]4)o3)CCCO2)c1.
What is the InChIKey of 4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The InChIKey is AXHJMGCUYYSDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-6-19-22(9-1)13-15-12-21(8-2-10-23-15)11-14-3-4-17(24-14)16-5-7-18-20-16/h1,3-7,9,15H,2,8,10-13H2,(H,18,20).
What are the key properties of 4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane has a molecular weight of 327.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 77090133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).