5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile

C25H24ClN5O3 — CID 158648561

IUPAC5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)Cc2cnc(N3CCC4(CC3)OCCO4)c(C#N)c2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClN5O3/c1-17-22(16-29-31(17)21-4-2-20(26)3-5-21)23(32)13-18-12-19(14-27)24(28-15-18)30-8-6-25(7-9-30)33-10-11-34-25/h2-5,12,15-16H,6-11,13H2,1H3
InChIKeyIBGRGZYENTYOPQ-UHFFFAOYSA-N
MW477.95 g/mol
LogP3.87
Rot. Bonds5

About 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile

5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile (PubChem CID 158648561) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile
PubChem CID158648561
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)Cc2cnc(N3CCC4(CC3)OCCO4)c(C#N)c2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClN5O3/c1-17-22(16-29-31(17)21-4-2-20(26)3-5-21)23(32)13-18-12-19(14-27)24(28-15-18)30-8-6-25(7-9-30)33-10-11-34-25/h2-5,12,15-16H,6-11,13H2,1H3
InChIKeyIBGRGZYENTYOPQ-UHFFFAOYSA-N
XLogP3.87
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile with MolForge

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Related Compounds

[1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate
CID 158287290
5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 147587388
1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-[6-(4-hydroxypiperidin-1-yl)-5-methyl-3-pyridinyl]ethanone
CID 161108149
2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone
CID 149401610
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile
CID 112726998
2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone
CID 89182938
2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone
CID 146729022
1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 22228136
4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid
CID 139946029
2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone
CID 58431579
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 60507539
1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl chloride
CID 2776128

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile (CID 158648561) is 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile is Cc1c(C(=O)Cc2cnc(N3CCC4(CC3)OCCO4)c(C#N)c2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile?
The InChIKey is IBGRGZYENTYOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-17-22(16-29-31(17)21-4-2-20(26)3-5-21)23(32)13-18-12-19(14-27)24(28-15-18)30-8-6-25(7-9-30)33-10-11-34-25/h2-5,12,15-16H,6-11,13H2,1H3.
What are the key properties of 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile?
5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile has a molecular weight of 477.95 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 158648561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).