8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

C22H22ClN5O — CID 118407979

IUPAC8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3cn[nH]c3)cc1)CC2
InChIInChI=1S/C22H22ClN5O/c23-19-14-24-13-18(16-3-1-15(2-4-16)17-11-26-27-12-17)20(19)28-9-6-22(7-10-28)5-8-25-21(22)29/h1-4,11-14H,5-10H2,(H,25,29)(H,26,27)
InChIKeyHIAQMHVZDDLECY-UHFFFAOYSA-N
MW407.91 g/mol
LogP3.90
Rot. Bonds3

About 8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 118407979) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID118407979
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3cn[nH]c3)cc1)CC2
InChIInChI=1S/C22H22ClN5O/c23-19-14-24-13-18(16-3-1-15(2-4-16)17-11-26-27-12-17)20(19)28-9-6-22(7-10-28)5-8-25-21(22)29/h1-4,11-14H,5-10H2,(H,25,29)(H,26,27)
InChIKeyHIAQMHVZDDLECY-UHFFFAOYSA-N
XLogP3.90
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (CID 118407979) is 8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3cn[nH]c3)cc1)CC2.
What is the InChIKey of 8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is HIAQMHVZDDLECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c23-19-14-24-13-18(16-3-1-15(2-4-16)17-11-26-27-12-17)20(19)28-9-6-22(7-10-28)5-8-25-21(22)29/h1-4,11-14H,5-10H2,(H,25,29)(H,26,27).
What are the key properties of 8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 407.91 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 118407979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).