1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane

C16H22N4O — CID 82869614

IUPAC1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane
SMILESCn1ccc(COc2ccccc2N2CCCNCC2)n1
InChIInChI=1S/C16H22N4O/c1-19-11-7-14(18-19)13-21-16-6-3-2-5-15(16)20-10-4-8-17-9-12-20/h2-3,5-7,11,17H,4,8-10,12-13H2,1H3
InChIKeyUATNFHKADHBHEH-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.80
Rot. Bonds4

About 1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane

1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane (PubChem CID 82869614) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane
PubChem CID82869614
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane
SMILESCn1ccc(COc2ccccc2N2CCCNCC2)n1
InChIInChI=1S/C16H22N4O/c1-19-11-7-14(18-19)13-21-16-6-3-2-5-15(16)20-10-4-8-17-9-12-20/h2-3,5-7,11,17H,4,8-10,12-13H2,1H3
InChIKeyUATNFHKADHBHEH-UHFFFAOYSA-N
XLogP1.80
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane?
The IUPAC name of 1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane (CID 82869614) is 1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane?
The canonical SMILES for 1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane is Cn1ccc(COc2ccccc2N2CCCNCC2)n1.
What is the InChIKey of 1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane?
The InChIKey is UATNFHKADHBHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-19-11-7-14(18-19)13-21-16-6-3-2-5-15(16)20-10-4-8-17-9-12-20/h2-3,5-7,11,17H,4,8-10,12-13H2,1H3.
What are the key properties of 1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane?
1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane has a molecular weight of 286.38 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane is sourced from PubChem (CID 82869614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).