2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

C15H21N5O2 — CID 70736265

IUPAC2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESc1cn(CC2COCCO2)c(-c2cc3n(n2)CCCNC3)n1
InChIInChI=1S/C15H21N5O2/c1-2-16-9-12-8-14(18-20(12)4-1)15-17-3-5-19(15)10-13-11-21-6-7-22-13/h3,5,8,13,16H,1-2,4,6-7,9-11H2
InChIKeyFMJNFYTYUZVAKK-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.66
Rot. Bonds3

About 2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 70736265) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID70736265
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESc1cn(CC2COCCO2)c(-c2cc3n(n2)CCCNC3)n1
InChIInChI=1S/C15H21N5O2/c1-2-16-9-12-8-14(18-20(12)4-1)15-17-3-5-19(15)10-13-11-21-6-7-22-13/h3,5,8,13,16H,1-2,4,6-7,9-11H2
InChIKeyFMJNFYTYUZVAKK-UHFFFAOYSA-N
XLogP0.66
TPSA66.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 70736265) is 2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is c1cn(CC2COCCO2)c(-c2cc3n(n2)CCCNC3)n1.
What is the InChIKey of 2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is FMJNFYTYUZVAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-2-16-9-12-8-14(18-20(12)4-1)15-17-3-5-19(15)10-13-11-21-6-7-22-13/h3,5,8,13,16H,1-2,4,6-7,9-11H2.
What are the key properties of 2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 303.37 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 70736265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).