8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H21ClN6O2 — CID 118395125

IUPAC8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1
InChIInChI=1S/C22H21ClN6O2/c1-28-13-16(10-25-28)14-2-4-15(5-3-14)17-11-24-12-18(23)19(17)29-8-6-22(7-9-29)20(30)26-21(31)27-22/h2-5,10-13H,6-9H2,1H3,(H2,26,27,30,31)
InChIKeyTYCOTTAYUVNCMS-UHFFFAOYSA-N
MW436.90 g/mol
LogP2.98
Rot. Bonds3

About 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 118395125) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID118395125
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1
InChIInChI=1S/C22H21ClN6O2/c1-28-13-16(10-25-28)14-2-4-15(5-3-14)17-11-24-12-18(23)19(17)29-8-6-22(7-9-29)20(30)26-21(31)27-22/h2-5,10-13H,6-9H2,1H3,(H2,26,27,30,31)
InChIKeyTYCOTTAYUVNCMS-UHFFFAOYSA-N
XLogP2.98
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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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]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 118395125) is 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1.
What is the InChIKey of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is TYCOTTAYUVNCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-28-13-16(10-25-28)14-2-4-15(5-3-14)17-11-24-12-18(23)19(17)29-8-6-22(7-9-29)20(30)26-21(31)27-22/h2-5,10-13H,6-9H2,1H3,(H2,26,27,30,31).
What are the key properties of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 436.90 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 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]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 118395125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).