7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one

C16H16N4O3 — CID 138056892

IUPAC7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESCN1CC2(CN(C(=O)c3ccccc3-c3cn[nH]c3)C2)OC1=O
InChIInChI=1S/C16H16N4O3/c1-19-8-16(23-15(19)22)9-20(10-16)14(21)13-5-3-2-4-12(13)11-6-17-18-7-11/h2-7H,8-10H2,1H3,(H,17,18)
InChIKeyXIYWWTMLVXJWDO-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.35
Rot. Bonds2

About 7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one

7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 138056892) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
PubChem CID138056892
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESCN1CC2(CN(C(=O)c3ccccc3-c3cn[nH]c3)C2)OC1=O
InChIInChI=1S/C16H16N4O3/c1-19-8-16(23-15(19)22)9-20(10-16)14(21)13-5-3-2-4-12(13)11-6-17-18-7-11/h2-7H,8-10H2,1H3,(H,17,18)
InChIKeyXIYWWTMLVXJWDO-UHFFFAOYSA-N
XLogP1.35
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one (CID 138056892) is 7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one is CN1CC2(CN(C(=O)c3ccccc3-c3cn[nH]c3)C2)OC1=O.
What is the InChIKey of 7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is XIYWWTMLVXJWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-19-8-16(23-15(19)22)9-20(10-16)14(21)13-5-3-2-4-12(13)11-6-17-18-7-11/h2-7H,8-10H2,1H3,(H,17,18).
What are the key properties of 7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 312.33 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[2-(1H-pyrazol-4-yl)benzoyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 138056892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).