8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one

C23H25ClN6O — CID 127047427

IUPAC8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN1CNC(=O)C12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(C)c3)cc1)CC2
InChIInChI=1S/C23H25ClN6O/c1-28-15-26-22(31)23(28)7-9-30(10-8-23)21-19(12-25-13-20(21)24)17-5-3-16(4-6-17)18-11-27-29(2)14-18/h3-6,11-14H,7-10,15H2,1-2H3,(H,26,31)
InChIKeyMMTZCTUXVCJRSF-UHFFFAOYSA-N
MW436.95 g/mol
LogP3.16
Rot. Bonds3

About 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 127047427) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID127047427
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN1CNC(=O)C12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(C)c3)cc1)CC2
InChIInChI=1S/C23H25ClN6O/c1-28-15-26-22(31)23(28)7-9-30(10-8-23)21-19(12-25-13-20(21)24)17-5-3-16(4-6-17)18-11-27-29(2)14-18/h3-6,11-14H,7-10,15H2,1-2H3,(H,26,31)
InChIKeyMMTZCTUXVCJRSF-UHFFFAOYSA-N
XLogP3.16
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 127047427) is 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one is CN1CNC(=O)C12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(C)c3)cc1)CC2.
What is the InChIKey of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is MMTZCTUXVCJRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-28-15-26-22(31)23(28)7-9-30(10-8-23)21-19(12-25-13-20(21)24)17-5-3-16(4-6-17)18-11-27-29(2)14-18/h3-6,11-14H,7-10,15H2,1-2H3,(H,26,31).
What are the key properties of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 436.95 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 127047427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).