1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane

C15H20N4O — CID 142601341

IUPAC1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane
SMILESCOc1cccc(-c2[nH]ncc2N2CCCNCC2)c1
InChIInChI=1S/C15H20N4O/c1-20-13-5-2-4-12(10-13)15-14(11-17-18-15)19-8-3-6-16-7-9-19/h2,4-5,10-11,16H,3,6-9H2,1H3,(H,17,18)
InChIKeyWUZZYGJHJAEWDD-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.88
Rot. Bonds3

About 1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane

1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane (PubChem CID 142601341) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane
PubChem CID142601341
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane
SMILESCOc1cccc(-c2[nH]ncc2N2CCCNCC2)c1
InChIInChI=1S/C15H20N4O/c1-20-13-5-2-4-12(10-13)15-14(11-17-18-15)19-8-3-6-16-7-9-19/h2,4-5,10-11,16H,3,6-9H2,1H3,(H,17,18)
InChIKeyWUZZYGJHJAEWDD-UHFFFAOYSA-N
XLogP1.88
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane (CID 142601341) is 1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane is COc1cccc(-c2[nH]ncc2N2CCCNCC2)c1.
What is the InChIKey of 1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
The InChIKey is WUZZYGJHJAEWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-20-13-5-2-4-12(10-13)15-14(11-17-18-15)19-8-3-6-16-7-9-19/h2,4-5,10-11,16H,3,6-9H2,1H3,(H,17,18).
What are the key properties of 1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane has a molecular weight of 272.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane is sourced from PubChem (CID 142601341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).